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  • Inorganic Chemistry  (83,665)
  • Computational Chemistry and Molecular Modeling  (8,042)
  • Wiley-Blackwell  (91,707)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 115-124 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some types of atomic vibrations in a chain of the DNA type constructed of G-C pairs were studied. These are the atomic vibrations of the lateral groups of guanine and N(3)H(1)H(2) of cytosine connected by the hydrogen bond h-b-1 and the vibrations of the centers of masses of bases in the direction parallel to bonds h-b-i, i = 1-3. The vibrations mix partially due to the dependence of the energy of the bond h-b-1 on its length and split into two bands because of the interaction between neighboring base pairs. It was shown that the excitation of the bond h-b-1 results in the splitting off of the two local vibrations and in a small deformation of the chain in the vicinity of the pair with the localized hydrogen bond. The law of the dispersion of band vibrations, values of the split-off frequencies, and degree of poly(dG)-poly(dC) chain deformation were determined. © 1997 John Wiley & Sons, Inc.
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  • 2
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 97-113 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted geometry optimizations at the ab initio SCF level with the 3-21G basis set were employed to investigate the conformation space of flavone acetic acid (FAA) and its related compounds. All the conformations are produced from a conformation which is, according to our previous work, probably the active conformation in terms of antitumor activity shown by these compounds. Detailed studies on FAA were carried out while only brief discussions are made on the analogs. The main results obtained are that (1) FAA is a very flexible molecule, e.g., with the energy barrier up to about 3 kcal mol-1 from the reference conformation, the important torsional angle τ1 can change from 27.0° to 117.0°, τ2 from -168.0° to 2.0°, and τ3 from -50.0° to 30.0°; (2) the hydrogen-bonding effect plays an important role in determining lower-energy conformations; (3) among all the FAA conformations considered, some are active and some are inactive; (4) it seems that the analogs will have similar behavior to FAA when the torsional angle τ3 is restricted to the values which are around the equilibrium values; and (5) the hypothesis put forward previously has been further developed in this work. Now, we postulate that efficient charge transfers will lower the energy and that proper charge transfers will activate the molecule. There are mainly two different types of charge transfer corresponding to two different types of conformation, which are specified in this article. © 1997 John Wiley & Sons, Inc.
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  • 3
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 13-21 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the anisotropic Heisenberg model is carried out by solving the Bethe ansatz solution of the model numerically as a function of the anisotropy parameter for finite N. A brief introduction to the limit of the infinite chain is presented. The energy for a few special limiting cases of the anisotropy parameter in the Hamiltonian are worked out. Numerical results for finite cycles as well as for the infinite chain are given. Comparison can then be made with the case of finite increasing N. © 1997 John Wiley & Sons, Inc.
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  • 4
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    International Journal of Quantum Chemistry 62 (1997), S. 23-27 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio study on the reaction of the ground state (3D) and the excited state (1D) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Sc+ has more reactivity with methane than does the ground state (3D) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.
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  • 5
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 1-11 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Roothaan-Hartree-Fock (RHF) calculations are carried out for the ground states of the atoms from helium to xenon using a minimal basis set of Slater-type functions whose principal quantum numbers are allowed to take variationally optimal noninteger values. The resulting energies are substantially superior to those obtained previously under the usual restriction that principal quantum numbers be positive integers. The energy lowering relative to the single-zeta wave functions of Clementi and co-workers ranges from 0.0066 Eh in He to 11.2 Eh in Xe. Our results are superior to those obtained by Höjer using a minimal basis set of unconventional binomially screened basis functions. Noninteger principal quantum numbers benefit d-orbitals the most; physically realistic negative d-orbital energies are obtained in all cases including those transition-metal atoms for which a conventional single-zeta STF basis leads to positive d-orbital energies. © 1997 John Wiley & Sons, Inc.
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  • 6
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    International Journal of Quantum Chemistry 62 (1997), S. 47-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The MELD program is employed to evaluate the Slater average potential v(r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v(R) = -I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.
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  • 7
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    International Journal of Quantum Chemistry 62 (1997), S. 29-45 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The H2 interaction with the Pd dimer and trimer were studied using multiconfigurational self-consistent field (MC-SCF) calculations with the relativistic effective core potential (RECP); the correlation energy correction was included in the extended multireference configuration interaction (MRCI), variational and perturbative to second order. Here, we considered the Pd2 first six states: 3Σ+u, 1Σ+g, 3Πg, 3Δxy, 1Σ+u, and 3Σ+g. For them, the four geometrical approaches included were the side-on H2 toward Pd2, for the hydrogen molecule in and out the Pd dimer plane; the perpendicular end-on H2 toward Pd2; and the perpendicular end-on Pd2 to H2. The Pd2 ground state is 3Σ+u, which only captures H2 in the C2v end-on approach, softly relaxing the H(SINGLE BOND)H bond. The closed-shell 1Σ+g captures the H2 molecule in all the approaches considered: The side-on approach of this state presents deep wells and relaxes the H(SINGLE BOND)H bond, and the end-on approach captures H2 with a relatively longer H(SINGLE BOND)H distance and also a deep well. The 3Πg state was the only one which did not capture H2. For the triangular Pd3 clusters, H2 was approached in the C2v symmetry in and out of the Pd3 plane. In the triangular case, H2 was absorbed in both spin states, with deep wells and relaxing the H(SINGLE BOND)H distance. The linear Pd3 singlet and triplet states capture outside of the Pd3 and break the H(SINGLE BOND)H bond. © 1997 John Wiley & Sons, Inc.
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  • 8
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    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
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  • 9
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    International Journal of Quantum Chemistry 62 (1997), S. 67-76 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N2, and N2O. It is shown that continuously distributed HDC-corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC-corrected Löwdin (or HDC-corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine-type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.
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  • 10
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    International Journal of Quantum Chemistry 62 (1997), S. 55-65 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We compare geometry configurations, vibrational properties, and electronic structures of (HF)2 in a free state and inside argon atom shells Arn. For the first stage, molecular dynamics calculations for the (HF)2 · Ar62 heterocluster are performed with the help of model potentials HF(SINGLE BOND)HF, Ar(SINGLE BOND)Ar, and Ar(SINGLE BOND)HF. Then, ab initio quantum chemistry analysis is carried out for the smaller systems (HF)2 · Ar15 and (HF)2 · Ar6 when keeping the argon atoms closest to the trapped dimer. We conclude that the hydrogen-bonded complex (HF)2 gains some extra stability inside the argon shells, originating primarily from a decrease of intermolecular distance RFF. Electronic structure calculations are in accord with the changes in dynamical properties, namely, a noticeable increase in the vibrational frequency assigned to the F(SINGLE BOND)F stretching mode (+25 cm-1) and decrease in rms deviations for the corresponding coordinate δFF. In addition to these changes, the argon atoms of the nearest solvent shell donate a small fraction of electron charge which is spent for an increase of population of the antibonding orbital σ*Hf(SINGLE BOND)Ff of the free monomer unit and shift orbital energies primarily of the lone-pair fluorine species. These shifts are greater than the changes due to geometry alterations and the possible inaccuracies of the calculation scheme. © 1997 John Wiley & Sons, Inc.
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  • 11
    Electronic Resource
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    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
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  • 12
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    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
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  • 13
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    International Journal of Quantum Chemistry 62 (1997), S. 245-259 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient expansion method for the evaluation of VB matrix elements is introduced. The overlaps of VB wave functions of N electrons can be treated as algebrants, i.e., generalized determinants, of N × N matrices. An algebrant can be expanded with subalgebrants of lower orders in a successive way. By choosing Rumer spin bases and appropriately arranging the expansion, it is found that the number of unique subalgebrants involved in the expansion increases in a quite moderate way with N. In contrast to the traditional symmetric group approach, which explicitly utilizes all N! representation matrices, the new strategy incorporates the group theoretical factors in a simple way in the successive expansion. As only the unique subalgebrants are further expanded, the computational effort required by the new strategy scales in a very acceptable manner with the increasing number of electrons. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 245-259, 1997
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  • 14
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    International Journal of Quantum Chemistry 62 (1997), S. 261-264 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characters of irreducible representations (irreps) of the symmetric group corresponding to the two-row Young diagrams, i.e., describing transformation properties of N-electron eigenfunctions of the total spin operators, have been expressed as explicit functions of the number of electrons N and of the total spin quantum number S. The formulas are useful in various areas of theory of many-electron systems, particularly in designing algorithms for evaluation of spectral density moments. © 1997 John Wiley & Sons, Inc.
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  • 15
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    International Journal of Quantum Chemistry 62 (1997), S. 273-278 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.
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  • 16
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    International Journal of Quantum Chemistry 62 (1997), S. 265-272 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerical experiments with a nonlinear (λχ4) oscillator which has its harmonic frequency changing randomly with time reveal certain interesting features of its dynamics of quantum evolution. When λ = 0, the level populations are seen to oscillate. But, as the nonlinear coupling is switched on (λ 〉 0), a threshold is reached at λ = λc when the evolution is seen to be characterized by an abrupt transition dominantly to the highest available state of the unperturbed (initial) oscillator. It is shown that this transition probability is maximized at a particular value of λ. The time threshold for this transition decreases with increasing nonlinear coupling strength. The numerically obtained structures of the underlying quantum-phase spaces of the linear and nonlinear random oscillators are examined. Possible use of these results in a problem of chemical origin is explored. © 1997 John Wiley & Sons, Inc.
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  • 17
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    International Journal of Quantum Chemistry 62 (1997), S. 291-296 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries and S-H, S-S, and S-C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6-31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.
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  • 18
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    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
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  • 19
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    International Journal of Quantum Chemistry 63 (1997), S. 1079-1089 
    ISSN: 0020-7608
    Keywords: large-order perturbation theory ; lie algebra ; three-body problem ; symbolic computations ; helium atom ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of o(4, 2) operator replacements is generalized. As a result, the series whose limiting values when the variable goes to  +∞ should correspond to the two-electron atom energies now have rational coefficients. This generalization allows one also to compute the series for the case of singlet S symmetry, a case which could not be considered in the previous original formulation of the method. Series with rational coefficients for the helium singlet and triplet S ground-state energy are calculated up to order 41 and 45, respectively. Moreover, symbolic computations also allow one to give the first few coefficients of these series for arbitrary values of the nuclear charge Z. Finally, a new method for analytic continuation to the limit  +∞ is presented for the energies of the helium singlet and triplet ground states.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1079-1089, 1997
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  • 20
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    International Journal of Quantum Chemistry 63 (1997), S. 1099-1106 
    ISSN: 0020-7608
    Keywords: metathesis reactions ; bond order ; free valence ; minimum energy path ; nonsynchronization ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A few simple atom-transfer reactions (i.e., Ȧ+X-A→A-X+Ȧ) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling's relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1099-1106, 1997
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  • 21
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    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
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  • 22
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    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
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  • 23
    ISSN: 0044-2313
    Keywords: Iodo Aurates(III) ; Synthesis ; Properties ; Crystal Structure ; Crystal Chemical Relationship ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Properties, and Structure of LiAuI4 and KAuI4 with a Discussion of the Crystal Chemical Relationship between the Halogenoaurates RbAuCl4, AgAuCl4, RbAuBr4 and LiAuI4The alkalimetal iodo aurates(III) MAuI4 (M = Li, K) are obtained in form of single crystals from MI, Au and I2 in a sealed glass ampoule by heating to 550°C and slow cooling to 300°C. KAuI4 crystallizes in the monoclinic space group P21/c with a = 968.6(4); b = 704.5(2), c = 1393.2(7) pm; β = 100.95(2)° and Z = 4. The crystal structure is built up from square planar AuI4- anions and K+ cations. The cations are coordinated by eight I atoms of neighbouring AuI4- anions with distances K—I between 350.0 and 369.6 pm. At 100°C KAuI4 is reduced to form K3Au3I8, which at 180°C decomposes to KI, Au and I2 LiAuI4 forms black, moisture sensitive needles, decomposing in the absence of iodine at 20°C to LiI, Au and I2. It crystallizes in a variant of the RbAuBr4 type structure with the space group P21/a and a = 1511.7(4); b = 433.9(4); c = 710.0(2) pm; β = 121.50(2)°; Z = 2. The crystal chemical relationship between the structures of RbAuCl4, RbAuBr4, AgAuCl4 and LiAuI4 is discussed.
    Notes: Die Alkalimetalliodoaurate(III) MAuI4 (M = Li, K) entstehen in Form von Einkristallen aus MI, Au und I2 in einer unter Vakuum abgeschmolzenen Glasampulle durch Erhitzen auf 550°C und langsames Abkühlen auf 300°C. KAuI4 kristallisiert monoklin in der Raumgruppe P21/c mit a = 968,6(4); b = 704,5(2), c = 1393,2(7) pm; β = 100,95(2)° und Z = 4. Die Kristallstruktur ist aus quadratisch-planaren AuI4--Anionen und K+-Kationen aufgebaut. Die Kationen sind von acht I-Atomen benachbarter AuI4--Ionen im Abstand von 350,0 bis 369,6 pm umgeben. KAuI4 zersetzt sich bei 100°C in K3Au3I8, das bei 180°C zu KI, Au und I2 zerfällt. LiAuI4 bildet schwarze, hydrolyseempfindliche Kristallnadeln, die sich außerhalb einer Iodatmosphäre bereits bei 20°C in LiI, Au und I2 zersetzen. Es kristallisiert in einer Strukturvariante des RbAuBr4-Typs mit der Raumgruppe P21/a und a = 1511,7(4); b = 433,9(4); c = 710,0(2) pm; β = 121,50(2)°; Z = 2. Die kristallchemische Verwandtschaft zwischen den Strukturen von RbAuCl4, RbAuBr4, AgAuCl4 und LiAuI4 wird diskutiert.
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  • 24
    ISSN: 0044-2313
    Keywords: Gold trichloride ; gold tribromide ; bismuth trichloride ; bismuth tribromide ; solvothermal synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Lewis-Acid-Base-Reactions of Gold Trihalides with Bismuth Trihalides - Synthesis and Structures of AuBiX6 (X = CI, Br)Gold trihalides AuX3 (X = Cl, Br) react with bismuth trihalides in sealed glass ampoules to the 1 : 1 adducts AuBiX6 (X = Cl, Br). AuBiCl6 is obtained by a chemical transport reaction at 220°C, whereas AuBiBr6 was synthesized by solvothermal reaction in SiBr4 at 150°C. Both compounds crystallize triclinic, space group P1, Z = 4. AuBiCl6; a = 698.3(4) pm; b = 1009.3(5) pm; c = 1381(1) pm; α = 104.98(5)°; β = 94.73(5)°; γ = 110.06(3)°; V = 867(1) · 106 pm3. AuBiBr6: a = 735.7(4) pm; b = 1055.7(5) pm; c = 1445(1) pm; α =104.88(5)°; β = 94.25(5)°; γ = 110.18(4)°; V =1001(1) ·106pm3. The structures are build formally of square-planar [AuX4]- and chains of edge-connected ([BiX4/2]+)n units. Since each Bi ion is surrounded by eight halogenide ions in a square-antiprismatic form, the structure can alternatively be described as consisting of chains of edge sharing ([BiX4X4/2]3-)n antiprisms connected by Au3+ ions.
    Notes: Goldtrihalogenide AuX3 (X = CI, Br) reagieren mit den entsprechenden Bismuttrihalogeniden BiX3 (X = Cl, Br) in geschlossenen Ampullen zu den 1 : 1-Addukten AuBiX6. AuBiCl6 entsteht bei 220°C unter den Bedingungen des chemischen Transportes, während AuBiBr6 wegen der geringen thermischen Stabilität von AuBr3 unter solvothermalen Bedingungen in SiBr4 als Lösungsmittel bei 150°C dargestellt wurde. Beide Verbindungen sind isotyp und kristallisieren triklin in der Raumgruppe P1, Z = 4, mit den Gitterkonstanten a = 698,3(4) pm; b = 1009,3(5) pm; c = 1381(1) pm; α = 104,98(5)°; β = 94,73(5)°; γ = 110,06(3)° für AuBiCl6 und a = 735,7(4) pm; b = 1055,7(5) pm; c = 1445(1) pm; α = 104,88(5)°; β = 94,25(5)°; γ = 110,18(4)° für AuBiBr6. Die Strukturen sind aus quadratisch-planaren [AuX4]--Ionen und Ketten aus kantenverknüpften ([BiX4/2]+)n-Einheiten aufgebaut. Da die Bi-Ionen von acht Halogenid-Ionen in Form eines quadratischen Antiprismas umgeben sind, kann die Struktur alternativ so beschrieben werden, daß sie aus Ketten kantenverknüpfter ([BiX4X4/2]3- )n-Antiprismen besteht, die über Au3+ -Ionen verbunden sind.
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  • 25
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1796-1802 
    ISSN: 0044-2313
    Keywords: Solid State Chemistry ; Crystal Structure ; Zintl Phases ; Oxides ; Phosphides ; Arsenides ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ba11KX7O2 (X = P, As): Zwei neuartige Zintl-Phasen mit unendlichen Ketten sauerstoffzentrierter Ba6-Oktaeder, isolierten X3- und dimeren X24- AnionenReaktionen von „BaX“ (X = P, As) mit elementarem Ba, K und BaO in Tantalampullen bei 900-1000°C ergaben schwarze, sehr luft- und feuchtigkeitsempfindliche Kristalle von Ba11KP7O2 und der dazu isotypen Verbindung Ba11KAs7O2. welche durch EDX und Röntgenbeugung charakterisiert wurden (orthorhombisch, Fddd, Z = 8; a = 1069,9(1), b = 1514,3(2), c = 3164,6(4) pm und a = 1087,8(2), b = 1542,3(2), c = 3232,4(4) pm). In der Struktur liegen parallel zu [100] unendliche Zickzack-Ketten, ∞1[Ba4Ba2/2O], aus eckenverknüpften Ba6-Oktaedern vor, die durch O-Atome zentriert werden. Dazwischen befinden sich lineare Reihen von abwechselnd angeordneten isolierten X-Atomen und X2-Hanteln, welche die Oktaederketten zu Schichten parallel zu (001) miteinander verbinden. Während sich die X-Atome in einem verzerrten Ba8-Würfel befinden, zentrieren die X2-Hanteln einen Ba12-Polyeder, welcher aus einem Paar flächenverknüpfter, quadratischer Ba-Antiprismen aufgebaut ist. Hieraus ergibt sich die Abfolge Würfel-Antiprisma-Antiprisma-Würfel aus flächenverknüpften Ba-Polyedern. Zwischen den Schichten befinden sich weitere isolierte X-Atome und verknüpfen diese entlang [001] miteinander. Zwei Atompositionen sind statistisch mit Ba und K besetzt, so daß nach dem Zintl-Klemm-Konzept die Summenformel der Verbindungen auch durch Ba2+11K+X3-5(X2)4-O2-2 ausgedrückt werden kann.
    Notes: Reactions of “BaX” (X = P, As) with Ba, K and BaO in tantalum tubes at 900-1000°C yielded black, very air- and moisture-sensitive crystals of Ba11KP7O2 and isotypic Ba11KAs7O2 which were characterized by EDX and X-ray diffraction (orthorhombic, Fddd, Z = 8; a = 1069.9(1), b = 1514.3(2), c = 3164.6(4) pm and a = 1087.8(2), b = 1542.3(2), c = 3232.4(4) pm, respectively). The structure contains infinite zigzag chains, ∞1[Ba4Ba2/2O], of oxygen-centered, corner-sharing Ba6 octahedra along [100]. They are connected by linear strings built of alternating isolated X atoms and X2 dimers to form layers parallel to (001). While the isolated X atoms are surrounded by eight Ba forming a distorted cube, the X2 dimers center a Ba12 polyhedron which is comprised of a pair of face-sharing Ba square antiprisms. This results in a cube-antiprism-antiprism-cube sequence of face-sharing Ba polyhedra. Additional X atoms function as spacers between the layers and connect them along [001]. Two atom positions are statistically occupied by Ba and K, and the formula may be written as Ba2+11K+X3-5(X2)4-O2-2 according to the Zintl-Klemm concept.
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  • 26
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1881-1884 
    ISSN: 0044-2313
    Keywords: Zinc amides ; monomeric zinc amides ; dimeric zinc amides ; X-ray structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Homoleptic Zinc Amides: Transition to Monomeric MoleculesZinc chloride reacts with the lithium salts of the bulky secondary amines HN(i-Bu)2 and HN(t-Bu)2 to form the corresponding homoleptic zinc compounds {Zn[N(i-Bu)2]2}2 (1) and Zn[N(t-Bu)2]2 (2). The NMR spectroscopic and mass spectrometric results as well as the molecular weight determinations and X-ray diffraction data are consistent with a dimeric structure of 1 and a monomeric structure of 2 in the gas phase, in solution and in the solid state.
    Notes: Zinkchlorid reagiert mit den Lithiumsalzen der sterisch anspruchsvollen sekundären Amine HN(i-Bu)2 und HN(t-Bu)2 zu den homoleptischen Zinkamiden {Zn[N(i-Bu)2]2}2 (1) und Zn[N(t-Bu)2]2 (2). Entsprechend der Ergebnisse von NMR-Spektroskopie, Massenspektrometrie, Molmassenbestimmung und Röntgenstrukturanalyse ist 1 dimer, 2 dagegen in der Gasphase, in Lösung und im Festkörper monomer.
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  • 27
    ISSN: 0044-2313
    Keywords: (Borylorganyl)phosphanes ; (Borylorganyl)phosphoniumsalt ; X-ray structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthese und Reaktionen von {o-{[Bis(dimethylamino)boryl]methyl}phenyl}diphenyl-phosphanDas neue α,ω-[Boryl(organyl)]phosphan o-Ph2PC6H4CH2 (NMe2)2 (10) wurde synthetisiert und spektroskopisch charakterisiert. Die Reaktivität dieser Verbindung, vor allem gegenüber Substitutionsreaktionen am Boratom war der Gegenstand unserer Untersuchungen. Verbindung 10 reagiert mit MeOH, BCl3 bzw. HCl zu den Verbindungen o-Ph2PC6H4CH2B(OMe)2 (10 a), o-Ph2PC6H4CH2BCl2 (10 c), o-Ph2PC6H4CH2BCl2 (HNMe2) (10 d) und o-Ph2P(HCl)C6H4CH2 BCl2(HNMe2) (10 e). Die Umsetzung von 10 a mit LiAlH4 führt zu o-Ph2PC6H4CH2BH2 (10 b). Verbindung 10 e wurde zusätzlich durch eine Röntgenstrukturanalyse charakterisiert.
    Notes: The new α,ω-[boryl(organyl)]phosphane o-Ph2PC6H4CH2B (NMe2)2 (10) was obtained in good yields from the reaction of CIB(NMe2)2 with o-Ph2PC6H4CH2Li(tmeda). Five derivatives of 10 were obtained by substituting the boron-bound amino groups by reactions with MeOH, BCl3, HCl, and LiAlH4, respectively, in particular, o-Ph2(HCl)PC6H4CH2BCl2 (HNMe2) (10 e) which shows a unique P—H—Cl—H—N unit. Compound 10 and its derivatives were characterized by multinuclear NMR methods, mass spectra, and elemental analyses. In addition, the structure of 10 e · 1.5 C6H6 was determined by single crystal X-ray diffraction.
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  • 28
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1108-1112 
    ISSN: 0044-2313
    Keywords: Sodium tetra amido manganate(II) ; sodium manganese (II) amide ; X-ray structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Na2Mn(NH2)4: A New Type of Layered StructureThe structure of Na2Mn(NH2)4 was solved by X-ray single crystal data including H-positions: P21/c, Z = 4, a = 6.331(1) Å, b = 14.542(3) Å, c = 7.212(1) Å, β = 116.29(1)°, Z(F20 ≥ 3σ = (F20)) = 1343, Z(parameters) = 96, R/RW = 0.023/0.029.The compound crystallizes in a new type of structure. Within layered blocks the amide ions are arranged with the motif of a hexagonal closest packing of spheres. Within these blocks alternating layers contain sodium in all octahedral sites and manganese in an ordered way in a quarter of tetrahedral sites.
    Notes: Die Struktur von Na2Mn(NH2)4 wurde röntgenograhisch über Einkristalldaten einschließlich der H-Lagen bestimmt: P21/c, Z = 4, a = 6,331(1) Å, b = 14,542(3) Å, c = 7,212(1) Å, β = 116,29(1)°, Z(F0) mit (F0)2 ≥ 3σ(F0)2 = 1343, Z(Parameter) = 96, R/RW = 0,023/0,029.Die Verbindung kristallisiert in einem neuen Strukturtyp. Die Amidionen bilden innerhalb von Schichtenpaketen das Motiv einer hexagonal dichtesten Kugelpackung. In ihr sind in einzelnen Ebenen abwechselnd entweder alle Oktaederlücken durch Natrium oder geordnet 1/4 der Tetraederlücken durch Mangan besetzt.
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  • 29
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1103-1107 
    ISSN: 0044-2313
    Keywords: Potassium tetraamido zincate ; X-ray structure determination ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Positions of the Protons in Potassium Tetraamidozincate, K2Zn(NH2)4X-ray single crystal data for K2Zn(NH2)4 allowed the determination of the so far unknown positions of the protons: P1, Z = 2, a = 6.730(1) Å, b = 7.438(1) Å, c = 8.019(2) Å, α = 72.03(2)°, β = 84.45(2)°, γ = 63.82(1)°, Z(F0) with (F0)2 ≥ 3σ(F0)2 = 2166, Z(parameters) = 96, R/RW = 0.032/0.039.In the structure of K2Zn(NH2)2 the amide ions are nearly hexagonal close packed. One layer of octahedral holes parallel to (010) is fully occupied by potassium atoms and zinc is in an ordered way in a quarter of the tetrahedral holes of the next layer. The orientation of the protons of the amide ions is characteristic for this type of structure (filled up CdI2 type).
    Notes: Die bisher unbekannten Protonenlagen bei K2Zn(NH2)4 wurden röntgenographisch über Einkristalldaten bestimmt: P1, Z = 2, a = 6,730(1) Å, b = 7,438(1) Å, c = 8,019(2) Å, α = 72,03(2)°, β = 84,45(2)°, γ = 63,82(1)°, Z(F0) mit (F0)2 ≥ 3σ(F0)2 = 2166, Z(Parameter) = 96, R/RW = 0,032/0,039.Die Amidionen bilden das Motiv einer hexagonal dichtesten Kugelpackung. Darin sind in Ebenen parallel (010) abwechselnd alle Oktaederlücken durch Kalium oder geordnet 1/4 der Tetraederlücken durch Zink besetzt. Die Orientierung der Protonen an den Amidionen ist für diesen Strukturtyp (aufgefüllter CdI2-Typ) charakteristisch.
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  • 30
    ISSN: 0044-2313
    Keywords: Methylboratabenzene indium ; conformational variability ; automerization ; crystal packing effects ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Borabenzene Derivatives. 25 [1]. Methylbis(1-methylboratabenzene)indium: Synthesis and Structure. An Example for the Variability of Soft Structural Parameters in the Crystalline EnvironmentThe new boratabenzene derivative InMe(C5H5BMe)2 has been synthesized from 2-(Me3Sn)C5H5BMe and InMe3. The compound proves fluxional on the nmr time scale with average C2v symmetry in solution. An x-ray structure determination shows the existence of four molecules in the asymmetric unit differing mainly in the bonding geometry of the metal atoms with respect to the eight symmetrically independent boratabenzene ligands. Thus the dynamical behaviour in solution is reflected in the solid state by the soft structural parameters of the indium-ring coordination, with their variability exceeding the standard deviations of the corresponding individual observations by an order of magnitude.
    Notes: Ausgehend von 2-(Me3Sn)C5H5BMe und InMe3 wurde der neue Boratabenzol-Komplex InMe(C5H5BMe)2 erhalten. Die Verbindung zeigt in Lösung auf der NMR-Zeitskala eine fluktuierende Struktur mit effektiver C2v-Symmetrie. Die Kristallstrukturanalyse zeigt, daß im Festkörper vier Moleküle in der asymmetrischen Einheit vorliegen, die sich vorwiegend in der Bindung des Metallatoms an die insgesamt acht symmetrieunabhängigen Boratabenzol-Liganden unterscheiden. Das in Lösung dynamische Verhalten findet im Kristall seine Entsprechung in weichen Strukturparametern bezüglich der Indium-Ring-ligand-Koordination, deren Variabilität die Standardabweichungen der Einzelbeobachtung um eine Größenordnung übersteigt.
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  • 31
    ISSN: 0044-2313
    Keywords: Lithium ; imidazole derivatives ; peroxo complexes ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Imidazole Derivatives. XXIV. [Li12O2Cl2(ImN)8(THF)4] · 8 THF: a Peroxo Lithium Fragment in a Novel Cage Structure1,3-dimethyl-2-iminoimidazoline (8, ImNH) reacts with methyl lithium to give [ImNLi]n (9). In tetrahydrofuran, crystals of C56H96Cl2Li12N24O6 · 8 C4H8O (10) are obtained. The structure of 10 consists of a Li12Cl2N8O2 core in which a peroxo unit is incorporated into a stack of ladder fragments. Over all, four tetrahydrofuran and eight imidazoline ligands are attached at the lithium and nitrogen atoms.
    Notes: 1,3-Dimethyl-2-iminoimidazolin (8, ImNH) reagiert mit Methyllithium in Diethylether zu [ImNLi]n (9). In Tetrahydrofuran werden Kristalle von [Li12O2Cl2(ImN)8(THF)4] · 8 THF (10) erhalten. In 10 liegt ein Li12Cl2N8O2-Käfig in Form gestapelter Leiterfragmente mit O22 als zentraler Einheit vor. Hieran sind über die Lithium- und Stickstoffatome insgesamt vier Tetrahydrofuran- und acht Imidazolin-Liganden koordiniert.
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  • 32
    ISSN: 0044-2313
    Keywords: Zirconium ; Lithium ; Hydroxoligands ; Oxoligand ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: An Unusual Trimeric Bimetallic Li—Zr Complex with the Backbone [Zr3(μ2-OH)3(μ3-O)Li5] by Reaction of Zirconiumorgano and Hydrido Complexes with WaterThe reaction of compounds of the type [(LZr)(LiH)(L′)]n and [(LZr)(LiH)(L′)(alkyne)]n (L: 2,2′-Biphenolato-dianion, L′: thf, Bu3P, alkyne: Ph—C≡C—SiMe3, CH≡CH) with water at 0°C in a thf solution results in the formation of th trimeric bimetallic complex 8 [(L2Zr)3(μ2-OH)3(μ3-O)Li5(thf)8(H2O)5] in 50% yield. The X-ray analysis of 8 shows that a planar six-membered ring Zr3(μ2-OH)3 is formed. In the middle of this ring is a dianionic oxygen atom placed, coordinating to the three L2Zr centres in a planar μ3-coordination (bond angles 120,05μ). Five lithium ions stabilize the anionic backbone by bridging the biphenolato chelate ligands, which form seven-membered chelate rings with the atoms.1H-, 13C-, and 7Li-NMR spectra exhibit that the solid state structure remains unchanged in solution (thf).
    Notes: Die Reaktion von Verbindungen des Typs [(LZr)(LiH)(L′)]n und [(LZr)(LiH)(L′)(alkin)]n (L: 2,2′-Biphenolato-dianion, L′: thf, Bu3P, alkin: Ph—C≡C—SiMe3, CH≡CH) mit Wasser führt bei 0°C in thf in 50% Ausbeute zum trimeren Bimetallkomplex 8 [(L2Zr)3(μ2-OH)3(μ3-O) Li5(thf)8(H2O)5]. Die Kristallstrukturanalyse von 8 zeigt, daß ein planarer Zr3(μ2-OH)3-Sechsring gebildet wird. In seiner Mitte ist ein dianionisches Sauerstoffatom fixiert, das an den drei L2Zr-Zentren mit planarer μ3-Koordination gebunden ist (Bindungswinkel Zr—O—Zr 120,05°). Fünf Lithiumionen stabilisieren das anionische Gerüst durch Verbrückung der Biphenolatchelatliganden, die mit den Zr-Atomen Chelatsiebenringe ausbilden. 1H-, 13C- und 7Li-NMR-Spektren zeigen, daß in Lösung (thf) die Festkörperstruktur unverändert erhalten bleibt.
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  • 33
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Syntheses and Structures of the Phosphorus and Nitrogenbridged Transition Metal Complexes [Pd(NPhPPh2)(PPh3)]2, [Pd(NPhPPh2)2 · Li(thf)]2, [Pd(NPhPPh2)Cl · Li(thf)3]2, [M(NPhPPh2)(HNPhPPh2)]2 (M=Pd, Pt), [M{Ph2P(NPh)2}2] (M=Co, Ni), [Ni(PPh2){Ph2P(NPh)2}]2 and [Ni2(PPh2)(NPhPPh2)(HNPhPPh2)3].From the reaction of LiNPhPPh2 with Palladium-Nickel- and Cobaltcomplexes, depending on the reaction conditions, different monomeric and dimeric complexes can be isolated. In these compounds the (NPhPPh2)--group acts as both a bridging and as a terminal ligand. [Pd(NPhPPh2)(PPh3)]2 (1), [Pd(NPhPPh2)2 · Li(thf)]2 (2) and [Pd(NPhPPh2)Cl · Li(thf)3]2 (3) are formed from the reaction of [PdCl2(PPh3)2] or [PdCl2(COD)] with LiNPhPPh2. In contrast to this from the reaction of Pd(Ac)2 and HNPhPPh2 (in the presence of zinc-dust) or [PtCl2(py)2] and LiNPhPPh2.
    Notes: Bei der Reaktion von LiNPhPPh2 mit Komplexen des Palladium, Cobalt und Nickel können je nach den Reaktionsbedingungen unterschiedliche einkernige und zweikernige Komplexe isoliert werden, in denen die (NPhPPh2)--Gruppe als Brücke bzw. endständiger Ligand vorliegt. [Pd(NPhPPh2)(PPh3)]2 (1), [Pd(NPhPPh2)2 · Li(thf)]2 (2) und [Pd(NPhPPh2)Cl · Li(thf)3]2 (3) werden bei der Umsetzung von [PdCl2(PPh3)2] bzw. [PdCl2(COD)] mit LiNPhPPh2 gebildet. Dagegen erhält man aus Pd(Ac)2 und HNPhPPh2 (in Gegenwart von Zinkstaub) bzw. [PtCl2(py)2] und LiNPhPPh2 die zweikernigen Komplexe [M(NPhPPh2)(HNPhPPh2)]2 (M = Pd: 4; M = Pt: 5). Die Umsetzung von [MCl2(PR3)2] (M = Ni: R = Ph, iPr; M = Co: R = Ph) führt dagegen zur Bildung der einkernigen Verbindungen [M{Ph2P(NPh)2}2] (M = Ni: 6; M = Co: 7) und des zweikernigen Komplexes [Ni(PPh2){Ph2P(NPh)2}]2 (8). Wird [NiCl2(PPh3)2] mit HNPhPPh2 in Gegenwart von Zinkstaub zur Reaktion gebracht, entsteht [Ni2(PPh2)(NPhPPh2)(HNPhPPh2)3] (9). Die Strukturen von 1-9 konnten mit Hilfe der Röntgenstrukturanalyse aufgeklärt werden. 1-9 besitzen folgende Gitterkonstanten und Raumgruppen:(1: Raumgruppe P1 (Nr. 2), Z = 2, a = 1193,0(4) pm, b = 1325,5(5) pm, c = 1447,2(7) pm, α = 97,01(3)°, β = 112,69(3)°, γ = 115,75(3)°; 2: Raumgruppe P1 (Nr. 2), Z = 2, a = 1264,1(13) pm, b = 1281,7(12) pm, c = 1448,0(2) pm, α = 113,01(6)°, β = 92,99(8)°, γ = 117,28(8)°; 3: Raumgruppe P1 (Nr.2) Z = 2, a = 1094,3(8) pm, b = 1197,5(12) pm, c = 1313,7(17) pm, α = 110,22(6)°, β = 101,33(6)°, γ = 106,45(5)°; 4: Raumgruppe P21/n (Nr. 14), Z = 4, a = 1490,1(4) pm, b = 1336,0(3) pm, c = 1746,9(6) pm, β = 97,52(3)°; 5: Raumgruppe P21/n (Nr. 14), Z = 4, a = 1486,7(2) pm, b = 1332,0(10) pm, c = 1749,0(2), β = 97,65(10)°, 6: Raumgruppe C2/c (Nr. 15), Z = 4, a = 1114,2(2) pm, b = 1722,7(3) pm, c = 2104,6(4) pm, β = 98,70(3); 7: Raumgruppe C2/c (Nr. 15), Z = 4, a = 1110,1(2) pm, b = 1714,3(3) pm, c = 2090,8(4) pm, β = 98,38(3)°; 8: Raumgruppe P1 (Nr. 2), Z = 2, a = 984,40(7) pm, b = 1189,7(8) pm, c = 1412,2(8) pm, γ = 101,49(5)°, β = 97,81(5), γ = 109,24(5); 9: Raumgruppe P1 (Nr. 2), Z = 2, a = 1402,1(9) pm, b = 1416,9(13) pm, c = 2230,0(2) pm, γ = 84,67(7)°, β = 84,98(6)°, γ = 65,72(6)°).
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  • 34
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1131-1134 
    ISSN: 0044-2313
    Keywords: Iridium ; ruthenium ; sodium ; calcium ; oxygen ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Strukturen und Charakterisierung von zwei neuen Oxiden vom Sr4PtO6-Typ: NaCa3IrO6 und NaCa3RuO6NaCa3IrO6 (I) und NaCa3RuO6 (II) kristallisieren mit trigonaler (rhomboedrischer) Symmetrie in der Raumgruppe R3c, Z = 6, I: a = 9,272(3) Å, c = 11,214(1) Å, II: a = 9,244(3) Å, c = 11,201(1) Å. I und II sind isotyp zu Verbindungen vom Sr4PtO6-Typ. Die Strukturen wurden mittels Röntgen-Einkristallstrukturanalyse gelöst mit einem R-Wert von 0,032 und Rw = 0,039 für I bzw. R = 0,024 und Rw = 0,031 für II. Die Struktur besteht aus unendlichen Ketten von flächenverknüpften MO6-Oktaedern mit M=Ir bzw. Ru und trigonalen Prismen von NaO6. Die Ketten sind getrennt durch Calcium-Kationen.
    Notes: NaCa3IrO6 (I) and NaCa3RuO6 (II) crystallize with trigonal (rhombohedral) symmetry in the space group R3c, Z = 6, for I a = 9.272(3) Å, c = 11.214(1) Å; for II a = 9.244(3) Å, c = 11.201(1) Å. NaCa3IrO6 (I) and NaCa3RuO6 (II) are isotypic to compounds of the Sr4PtO6 structure type. The structures have been solved by means of single crystal X-ray diffraction data analysis with the reliability factors for I of R = 0.032 and Rw = 0.039; and the the reliability factors for II of R = 0.024 and Rw = 0.031. The structure consists of infinite chains of alternating face-sharing MO6 octahedra, where M=Ir or Ru, and NaO6 trigonal prisms. The chains are separated by the calcium cations.
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  • 35
    ISSN: 0044-2313
    Keywords: Trihalogenogermane ; Germatrane ; Transmetalation ; Crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Darstellung, Charakterisierung und Strukturen von 1-(9-Fluorenyl)germatran and 1-(Phenylacetylenyl)germatranÜber die Synthesen der Titelverbindungen, nämlich N(CH2CH2O)3GeY (2 Y=Fluorenyl; 4 Y=PhC≡C) durch Reaktion von X3GeY (1 Y=Fluorenyl, X=Br; 5 Y=PhC≡C, X=Cl) mit N(CH2CH2OSnR3)3 (3 R=Et; 6 R=Bu) wird berichtet und die Darstellung der neuen Verbindung 1 wird beschrieben. Die Strukturen der Verbindungen wurden durch Elementaranalysen sowie mittels 1H and 13C NMR-Spektroskopie bestimmt, 2 und 4 massenspektrometrisch charakterisiert. 1, 2 und 4 wurden mit Röntgenbeugungsmethoden analysiert.
    Notes: Syntheses of the title compounds, viz. N(CH2CH2O)3GeY (2 Y=Fluorenyl; 4 Y=PhC≡C) by the reaction of X3GeY (1 Y=Fluorenyl, X=Br; 5 Y=PhC≡C, X=Cl) with N(CH2CH2OSnR3)3 (3 R=Et; 6 R=Bu) are reported including the preparation of the new compound 1. Identity and structures were established by elemental analyses, 1H and 13C NMR spectroscopy. 2 and 4 were characterized by mass spectrometry. Single crystal structures of 1, 2 and 4 were determined by X-ray diffraction methods.
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  • 36
    ISSN: 0044-2313
    Keywords: Tetraalkyl phosphonium triiodide ; tetraalkyl arsonium triiodide ; tetraalkyl stibonium triiodide ; crystal structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Syntheses and Crystal Structure Analyses of Tetraalkyl Phosphonium, Arsonium, and Stibonium TriiodidesThe reaction of Me4EI (E=P, As), Me3EtSbI, Me2Et2SbI, MeEt3SbI, or Et4SbI with I2 in absence of solvent gives Me4PI3 (E=P, As), Me3EtSbI3, Me2Et2SbI3, MeEt3SbI3, or Et4SbI3. Me4SbI3 is formed in a reversible reaction by addition of I2 to (Me4Sb)3I8 or by reaction of a solution of Me4SbI in ethanol with I2 in benzene. The crystal structures of Me4EI3 (E=P, Sb), and Me3EtSbI3 and the syntheses of the novel compounds are reported.
    Notes: Die Reaktion von Me4EI (E=P, As), Me3EtSbI, Me2Et2SbI, MeEt3SbI oder Et4SbI mit I2 im Substanzgemisch ohne Lösungsmittel führt zu den entsprechenden Triiodiden Me4EI3 (E=P, As), Me3EtSbI3, Me2Et2SbI3, MeEt3SbI3 oder Et4SbI3. Me4SbI3 entsteht in reversibler Reaktion durch Zugabe von I2 zu (Me4Sb)3I8 oder durch Umsetzung einer ethanolischen Lösung von Me4SbI mit einer Lösung von Iod in Benzol. Über die Kristallstrukturen von Me4EI3 (E=P, Sb) und Me3EtSbI3 und die Synthese der neuen Verbindungen wird berichtet.
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  • 37
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1135-1143 
    ISSN: 0044-2313
    Keywords: Copper(I) ; 1-azadienes ; oxidation ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Copper(I) Complexes with 1-Azadiene Chelate Ligands and Their Reaction with OxygenThe reaction of the bidendate 1-azadiene ligands Me2N—(CH2)n—N=CH—CH=CH—Ph with CuX results in the formation of the dimeric compounds [ACuX]2 and [BCuX]2 (A: n = 2, B: n = 3, X: I, Cl). The structure of complex 1 [ACuI]2 was determined by X-ray crystal structure analysis. 1 consists of two tetrahedrally coordinated Cu atoms connected by two iodo bridges. (Cu—Cu bond length: 261 pm).The ligand Me—N(CH2CH2N=CH—CH=CH—Ph)2 (C) reacts with CuX to form the monomeric complexes [CCuX] (5: X=I, 6: X=Cl). The crystal structure of 5 shows that the ligand acts as a tridendate ligand. The bond lengths of the CuN(sp2) bonds are significantly shorter than the Cu—N(sp3) distance.Reacting the podand-type ligands N(CH2CH2—N=CH—R)3 (D: R=Ph, E: R=-CH=CH—Ph) with CuX yields the ionic complexes 7 [DCu][CuCl2] and 8 [ECu][CuCl2]. 7 was characterized by X-ray analysis which confirmed that D acts as a four-dendate podand ligand.The compounds 1-8 are unreactive towards CO2 but take up O2 even at deep temperatures. At -78°C the orange-red complex 4 [BCuCl]2 reacts with O2 in CH2Cl2 to form a deep violet solution, but the primary product of the oxidation could not be isolated. It reacts at room temperature to form the green complex 9 [μ-Cl, μ-OH][BCuCl]2. The X-ray structure analysis of 9 confirms that a dimeric CuII complex is formed in which both a chloro- and a hydroxo group are bridging the monomeric units. The CuII centers exhibit a distorted tetragonal-pyramidal coordination.The pathway of the reaction with O2 will be discussed.
    Notes: Die Reaktion der zweizähligen 1-Azadienliganden Me2N—(CH2)n—N=CH—CH=CH—Ph mit CuX führt zu den dimeren Komplexen [ACuX]2 and [BCuX]2 (A: n = 2, B: n = 3, X: I, Cl). Die Struktur des Komplexes 1 [ACuI]2 wurde durch Kristallstrukturanalyse bestimmt. 1 enthält zwei tetraedrisch koordinierte Cu-Atome, die über zwei Iodobrücken miteinander verknüpft sind Cu—Cu-Bindungslänge: (261 pm).Der Ligand Me—N(CH2CH2N=CH—CH=CH—Ph)2 (C) reagiert mit CuX unter Bildung der monomeren Komplexe [CCuX] (5: X = I, 6: X=Cl). Die Kristallstruktur von 5 zeigt, daß der Ligand dreizählig koordiniert. Die Bindungslängen der Cu—N(sp2)-Bindungen sind signifikant kleiner als der Cu—N-(sp3)-Abstand.Die Reaktion der Podand-Liganden N(CH2CH2—N=CH—R)3 (D: R=Ph, E: R=-CH=CH—Ph) mit CuX führt zu den ionischen Komplexen 7 [DCu][CuCl2] bzw. 8 [ECu][CuCl2]. 7 wurde durch Röntgenstrukturanalyse charakterisiert, die ausweist, daß D als vierzähliger Ligand fungiert.Die Komplexe 1-8 sind gegenüber CO2 nicht reaktiv, nehmen aber O2 schon bei tiefen Temperaturen auf. Bei -78°C reagiert der orangerote Komplex 4 [BCuCl]2 mit O2 in CH2Cl2 zu einer tiefvioletten Lösung, das Primärprodukt der Oxidation konnte jedoch nicht isoliert werden. Es reagiert bei Raumtemperatur zu dem grünen Komplex 9 [μ-Cl, μ-OH][BCuCl]2. Die Kristallstrukturanalyse belegt, daß ein dimerer CuII-Komplex gebildet wird, in dem eine Chloro- und eine Hydroxobrücke die Monomereinheiten verbrücken. Die CuII-Zentren weisen eine verzerrt tetragonal-pyramidale Koordination auf.Der Reaktionsweg der Umsetzung mit O2 wird diskutiert.
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  • 38
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 8-17 
    ISSN: 0044-2313
    Keywords: Octa-μ3-iodo-hexahalogeno-octahedro-hexamolybdate(2-) ; Synthesis ; Crystal Structure ; Vibrational Spectra ; Normal Coordinate Analysis ; Force Constants ; 95Mo NMR ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Crystal Structure, NMR, Vibrational Spectra, and Normal Coordinate Analysis of the Cluster Anions [(Mo6I8i)Y6a]2-, Ya = F, Cl, Br, IBy reaction of Mo6I12 with (n-Bu4N); Y = Cl, Br, I in organic solvents the octa-μ3-iodo-hexahalogeno-octahedro-hexamolybdate(2-) anions [(Mo6I8i)Y6a]2- are formed. X-ray structure determinations on single crystals of (n-Bu4N)2[(Mo6I8i)F6a] (1) (orthorhombic, space group Pcnb, a = 15.218(2), b = 18.640(2), c = 20.653(8) Å, Z = 4), (n-Bu4N)2 [(Mo6I8i)Cl6a] (2) (monoclinic, space group P21/n, a = 12.272(2), b = 13.117(1), c = 18.699(2) Å, β = 93.72(1)°, Z = 2), (n-Bu4N)2 [(Mo6I8i)Br6a] (3) (monoclinic, space group P21/c, a = 12.490(8), b = 13.010(2), c = 19.141(1) Å, β = 92.00(1)°, Z = 2), (n-Bu4N)2 [(Mo6I8i)I6a] (4) (monoclinic, space group P21/n, a = 11.556(2), b = 11.567(8), c = 24.539(4) Å, β = 96.69(2)°, Z = 2) and (Ph3P=N=PPh3)2 [(Mo6I8i)Cl6a] (5) (triclinic, space group P1, a = 13.095(1), b = 13.475(1), c = 13.470(2) Å, α = 81.392(9)°, β = 81.165(8)°, γ = 60.589(6)°, Z = 1) show regular geometry of the cluster anions with systematic stretchings in the (Mo—Mo) bond length and a slight compression of the I8i cube in the Fa to Ia series. The i.r. and Raman spectra reveal at 10 K almost constant frequencies of the (Mo6I8i) cluster vibrations, whereas all modes with Ya ligand contribution are characteristically shifted. The A1g vibrations are assigned by polarization measurements on saturated solutions in propylencarbonate/acetonitrile (2:1). The valence force constants determined by normal coordination analysis are for fd(Mo—Mo) in the range from 1.4 (Fa) to 1.2 (Ia), for fd(Mo—Ii) ca. 0.80 and for fd(Mo—Ya) from 2.0 (Fa) to 1.0 (Ia) mdyn/Å. The 95Mo nmr signal is shifted to higher field with decreasing electronegativity of the Ya ligands, 4368 (Fa), 3757 (Cla), 3569 (Bra) and 3262 ppm (Ia).
    Notes: Bei der Umsetzung von Mo6I12 mit (n-Bu4N)Y; Y = CI, Br, I in organischen Lösungsmitteln entstehen die Octa-μ3-iodo-hexahalogeno-octahedro-hexamolyb-dat(2-)-Anionen [(Mo6I8iY6a]2-. Die Röntgenstrukturanalysen an Einkristallen von (n-Bu4N)2[(Mo6I8i)F6a] (1) (orthorhombisch, Raumgruppe Penb, a = 15,218(2), b = 18,640(2), c = 20,653(8) Å, Z = 4), (n-Bu4N)2[(Mo6I8i)Cl6a] (2) (monoklin, Raumgruppe P21/n, a = 12,272(2), b = 13,117(1), c = 18,699(2) Å, β = 93,72(1)°, Z = 2), (n-Bu4N)2[(Mo6I8i)Br6a] (3) (monoklin, Raumgruppe P 21/c, a = 12,490(8), b = 13,010(2), c = 19,141(1) Å, β = 92,00(1)°, Z = 2), (n-Bu4N)2[(Mo6I8i)I6a] (4) (monoklin, Raumgruppe P21/n, a = 11,556(2), b = 11,567(8), c = 24,539(4) Å, β = 96,69(2)°, Z = 2) und (Ph3P=N=PPh3)2[(Mo6l8i)Cl6a] (5) (triklin, Raumgruppe P1, a = 13,095(1), b = 13,475(1), c = 13,470(2) Å, α = 81,392(9)°, β = 81,165(8)°), γ = 60,589(6)°, Z = 1) zeigen regelmäßige Geometrie der Clusteranionen mit systematischer Verlängerung der (Mo—Mo)-Bindungsabstände und einer geringfügigen Kontraktion der I8i-Würfel beim Übergang Fa → Ia. Die IR- und Raman-Spektren ergeben bei 10 K für das Clustergerüst (Mo6I8i) nahezu lagekonstante Schwingungen, während alle Moden, an denen die Ya-Liganden beteiligt sind, charakteristische Verschiebungen aufweisen. Die Schwingungen der Rasse A1g werden durch Polarisationsmessungen der Raman-Spektren an gesättigten Lösungen in Propylencarbonat/Acetonitril (2:1) zugeordnet. Die durch Normalkoordinatenanalysen ermittelten Valenzkraftkonstanten liegen für fd(Mo—Mo) zwischen 1,4 (Fa) und 1,2 (Ia), für fd(Mo—Ii) ca. bei 0,80 und für fd(Mo—Ya) bei 2,0 (Fa) bis 1,0 (Ia) mdyn/Å. Das 95Mo-NMR-Signal wird mit abnehmender Elektronegativität der Ya-Liganden zu höherem Feld verschoben, 4368 (Fa), 3757 (Cla), 3569 (Bra) und 3262 ppm (Ia).
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  • 39
    ISSN: 0044-2313
    Keywords: LiMg[BN2] ; Ba4[BN2]2O ; Nitridoborates ; Linear Anions [BN2]3- ; Crystal Structure ; Vibrational Spectrum ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ternary Nitridoborates. 1. LiMg[BN2] and Ba4[BN2]2O, Compounds with the Anion [N—B—N]3-: Syntheses, Crystal Structures, and Vibrational SpectraLiMg[BN2] and Ba4[BN2]2O were synthesized from stoichiometric mixtures of the binary components Li3N, Mg3N2, BN and BaO, Ba3N2. BN in sealed niobium ampoules at 1575 and 1350 K, respectively. The structures are characterized by isolated anions [N—B—N]3-, packed in different ways (LiMg[BN2]: I4/mmm (No. 139); a = 379.8 pm, c = 891.6 pm, c/a = 2.348; Z = 2; Ba4[BN2]2O; Cmca (No. 64); a = 1575.3 pm, b = 729.1 pm, c = 731.9 pm; Z = 4). The bond lengths and the bond angles are d(B—N) = 133.6 pm and β(N—B—N) = 180° in LiMg[BN2] and d(B—N) = 135 pm and β(N—B—N) = 173.4° in Ba4[BN2]2O, respectively.The vibrational spectra have been interpreted with respect to the D∞h symmetry of the isolated [N—B—N]3- anions, taking into account the slight symmetry reduction to C2v in Ba4[BN2]2O. The calculated valence force constants f(B—N) = 8.16 Ncm-1 and f(B—N) = 7.55 Ncm-1 are discussed and compared with those of other nitridoborates.
    Notes: LiMg[BN2] und Ba4[BN2]2O bilden sich aus stöchiometrischen Gemengen der binären Komponenten Li3N, Mg3N2, BN bzw. BaO, Ba3N2, BN in verschweißten Nb-Ampullen bei 1575 bzw. 1350 K. Die charakteristischen Bauelemente sind isolierte [N—B—N]3- -Anionen, die im Kristall unterschiedlich gepackt sind (LiMg[BN2]: I4/mmm (Nr. 139); a = 379.8 pm, c = 891.6pm, c/a = 2.348; Z = 2; Ba4[BN2]2O: Cmca (Nr.64); a = 1575.3 pm, b = 729.1pm, c = 731.9 pm; Z = 4). Die Bindungslängen und Bindungswinkel betragen d(B—N) = 133.6 pm und β(N—B—N) = 180° in LiMg[BN2] bzw. d(B—N) = 135 pm und β(N-B-N) = 173.4° in Ba4[BN2]2O.Die Schwingungsspektren der Verbindungen wurden auf der Basis der D∞h-Symmetrie der isolierten [N—B—N]3--Anionen unter Berücksichtigung der Symmetrieerniedrigung nach C2v in Ba4[BN2]2O interpretiert. Die aus den gemessenen Frequenzen berechneten Kraftkonstanten f(B—N) = 8.16 bzw. 7.55 Ncm-1 werden diskutiert und mit denen anderer Nitridoborate verglichen.
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  • 40
    ISSN: 0044-2313
    Keywords: Vanadium phosphate ; mixed valence compound V4+/V5+ ; microporosity ; disorder ; open framework ; crystal structure ; single crystal X-ray diffraction ; anti-Keggin group ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Das System Na/V/P/N(C2H5)3/H2O bei 473 K und die neue offene Struktur der Vanadiumphosphat-Phase Nav[((V4-w4+V1+w5+) O9)(PO4)2] · (PO4)x · (OH)y · zH2O (v = 2,8 bis 4,0; w = -0,1 bis 1,1; x = 0 bis 0,2; y = 0 bis 2,1; z = 7 bis 10)Eine Untersuchung des Na/V/P/N(C2H5)3/H2O-Systems bei 473 K unter hydrothermalen Bedingungen ergibt verschiedene Phasen im pH-Bereich von 2,65 bis 12. Bei niedrigen pH-Werten wurde die NaV4+OPO4-Phase erhalten. Im schwach sauren, neutralen und schwach basischen Bereich wurde die Nav[((V4-w4+V1+w5+) O9)(PO4)2] · (PO4)X · (OH)y · zH2O-Phase (oder kurz FVP-1) (mit v = 2.8 bis 4.0, w = -0.1 bis 1.1, x = 0 bis 0.2, y = 0 bis 2.1 and z = 7 bis 10) gefunden. Ihre Kristallstruktur wurde in der Raumgruppe Im3m mit a = 16.025 Å gelöst. Die Kristallstruktur enthält V4+V5+O9(PO4)2-Gruppen, in welchen die Vanadiumatome in quadratisch pyramidaler Koordination mit den Sauerstoffatomen vorliegen. Die Gruppen besitzen die Gestalt einer Pickelhaube, wobei die Spitze die Vanadylgruppe des zentralen V5+ Polyeders ist. Sie sind statistisch um eine Spiegelebene angeordnet und bilden eine V10/2O18/2(PO4)2-Gruppe. Diese sind über die Phosphattetraeder miteinander verknüpft und bilden dabei ein offenes poröses Gerüst, das die Topologie des NbO-Netzes hat. Das Gerüst hat einen freien mittleren Kanaldurchmesser von 4.1 Å und eine Dichte von 10.2 Vanadium- und Phosphatpolyedern pro 1000 Å3. Dieses und zwei verwandte kürzlich gefundene Strukturen sind mikroporöse Gerüste mit der bisher größten gefundenen Porösität. Kein Aluminosilicat oder Aluminophosphat mit einem ähnlich großen Porenanteil ist bisher bekannt geworden. Die FVP-1 Phase kollabiert nicht beim Heizen in Luft bis 523 K und im Vakuum bis 623 K. Sie dehydratisiert und rehydratisiert reversibel. Redoxtitrationen von 19 Proben zeigten, daß das V4+/V5+ Verhältnis zwischen 4.1(2)/0.9(2) un d2.9(2)/2.1(2) variiert. Synthesen mit V25+O5 als Vanadiumquelle ergaben kleinere V4+/V5+ Verhältnisse als solche mit V4+OSO4. Die Tatsache, daß FVP-1 Unordnungserscheinungen zeigt, macht es möglicherweise für katalytische Anwendungen interessant.
    Notes: An examination of the Na/V/P/N(C2H5)3/H2O system at 473 K under hydrothermal conditions yields several different phases in the pH range of 2.65 to 12. At low pH values a NaV4+OPO4 phase was obtained. In the weakly acid, neutral or low basic pH ranges the Nav[((V4-w4+V1+w5+) O9)(PO4)2] · (PO4)x · (OH)y · zH2O (or FVP-1 for short) phase was found (with v = 2.8 to 4.0, w = -0.1 to 1.1, x = 0 to 0.2, y = 0 to 2.1 and z = 7 to 10). Its crystal structure was solved in space group Im3m with a = 16.025 Å. It contains V44+V5+O9(PO4)2 groups in which the vanadium atoms have a square pyramidal coordination of oxygen atoms in the shape of a spiked helmet, where the spike is the vanadyl group of the central V5+ coordination polyhedron. These groups are statistically arranged around a mirror plane yielding an V10/2O18/2(PO4)2 grouping and connect to form an open porous framework by bridging via the phosphate groups following the topology of the NbO type net. The framework has a mean free channel diameter of about 4.1 Å and a density of 10.2 vanadium and phosphorus polyhedra per 1000 Å3. This makes it, together with two other recently found related frameworks, the most open microporous framework described so far. No aluminosilicates or aluminophosphates of similar openness are known. In air the FVP-1 phase does not collapse when heated to 523 K, in vacuum it remains stable to 623 K. It dehydrates and rehydrates reversibly. Redox titrations of 19 samples show that the V4+/V5+ ratios vary from 4.1(2)/0.9(2) to 2.9(2)/2.1(2). Syntheses using V2O5 as a source of vanadium yield samples with lower V4+/V5+ ratios than those based on VOSO4. The fact that FVP-1 displays disorder makes the compound possibly interesting for potential catalytic applications.
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1614-1620 
    ISSN: 0044-2313
    Keywords: Structure determination ; vanadium weberites ; disodium metal(II) vanadium(III) heptafluorides ; sodium tetrafluoro-vanadate(III) ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Crystal Structures of the Vanadium Weberites Na2MIIVIIIF7 (MII = Mn, Ni, Cu) and of NaVF4At single crystals of the vanadium(III) compounds NaVF4 (a = 790.1, b = 531.7, c = 754.0 pm, β = 101.7°; P21/c, Z = 4), Na2NiVF7 (a = 726.0, b = 1031.9, c = 744.6 pm; Imma, Z = 4) and Na2CuVF7 (a = 717.6, b = 1043.5, c = 754.6 pm; Pmnb, Z = 4) X-ray structure determinations were performed, at Na2MnVF7 (a = 746.7, c = 1821.6 pm; P3221, Z = 6) a new refinement. NaVF4 crystallizes in the layer structure type of NaNbO2F2. The fluorides Na2MIIVF7 represent new orthorhombic (MII = Ni; Cu) resp. trigonal (MII = Mn) weberites. The average distances within the [VF6] octahedra of the four compounds are in good agreement with each other and with data of related fluorides (V—F: 193.3 pm). The differences between mean bond lengths of terminal and bridging F ligands are 5% in NaVF4, but less than 1% in the weberites. Details and data for comparison are discussed.
    Notes: An Einkristallen der Vanadium(III)-Verbindungen NaVF4 (a = 790,1, b = 531,7, c = 754,0 pm, β = 101,7°; P21/c, Z = 4), Na2NiVF7 (a = 726,0, b = 1031,9, c = 744,6 pm; Imma, Z = 4) und Na2CuVF7 (a = 717,6, b = 1043,5, c = 754,6 pm; Pmnb, Z = 4) wurden Röntgenstrukturbestimmungen durchgeführt, an Na2MnVF7 (a = 746,7, c = 1821,6 pm; P3221, Z = 6) eine neue Verfeinerung. NaVF4 kristallisiert in der Schichtstruktur des NaNbO2F2-Typs. Die Fluoride Na2MIIVF7 sind neue orthorhombische (MII = Ni; Cu) bzw. trigonale (MII = Mn) Weberit-Vertreter. Die mittleren Abstände in den [VF6]-Oktaedern der vier Verbindungen stimmen gut miteinander und mit Daten in verwandten Fluoriden überein (V—F: 193,3 pm). Die Unterschiede zwischen den mittleren Abständen terminaler und verbrückender F-Liganden betragen in NaVF4 5%, in den Weberiten aber weniger als 1%. Einzelheiten und Vergleichsdaten werden diskutiert.
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1599-1608 
    ISSN: 0044-2313
    Keywords: Cyclophosphazenes ; [3]ferrocenophanes ; 1,1′-ferrocene-dichalcogenato compounds ; NMR spectra ; crystal structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Reactions of Ferrocenol and 1,1′-Ferrocendiol with Cyclotriphosphazenes, P3N3F6 and P3N3Cl6The hexahalogeno-cyclotriphosphazenes, P3N3X6 (X = F (1 a), Cl (1 b)), react with ferrocenol (FcOH) in a molar ratio 1 : 1 to give the ferrocenoxy derivatives, FcO[P3N3X5] (X = F (3 a), Cl (3 b)); in an analogous manner the tetrameric ring P4N4Cl8 (2 b) is converted to FcO[P4N4Cl7] (4 b). Abkürzungen: Fc = Ferrocenyl, (C5H5)Fe(C5H4-); fc = 1,1′-ferrocendiyl, Fe(C5H4-)2; rc = 1,1′-ruthenocendiyl, Ru(C5H4-)2. Fluorphosphazene werden mit a, Chlorphosphazene mit b gekennzeichnet. With 1,1′-ferrocenediol, (fc(OH) 2), the cyclo triphosphazenes react in a molar ratio 1 : 1 to produce fcO 2[P 3 N 3 X 4] (X = F ( 5 a), Cl ( 5 b)). According to the x-ray structure analysis, the 1,1′-ferrocenediolato group in 5 a , b is bound to two different phosphorus atoms. On the contrary, the 1,1′-ferrocenedithiolato- and 1,1′-ferrocenediselenolato units in fcS 2[P 3 N 3 X 5] (X = F ( 6 a), Cl ( 6 b)) and fcSe 2[P 3 N 3 X 5] (X = F ( 7 a), Cl ( 7 b)) are attached to only one phosphorus atom, and spirocyclic 1,3-dichalcogena-2-phospha-[3]ferrocenophanes are formed. All new products have been characterized on the basis of their 1 H, 13 C and 31 P NMR as well as EI mass spectra. The molecular structures of 5 a , b and 6 a have been determined by x-ray structure analyses.
    Notes: Die Hexahalogen-cyclotriphosphazene, P3N3X6 (X = F (1 a), Cl (1 b)), reagieren mit Ferrocenol, FcOH, im Molverhältnis 1 : 1 unter Bildung der Ferrocenoxy-Derivate FcO[P3N3X5] (X = F (3 a), Cl (3 b)); der tetramere Ring P4N4Cl8 (2 b) bildet in analoger Weise FcO[P4N4Cl7] (4 b). 1,1′-Ferrocendiol, fc(OH)2, setzt sich mit P3N3X6 im Molverhältnis 1 : 1 zu fcO2[P3N3X4] (X = F (5 a), Cl (5 b)) um; nach der Röntgenstrukturanalyse ist der 1,1′-Ferrocendiolato-Rest in 5 a, b an zwei verschiedene Phosphoratome gebunden. Dagegen werden die 1,1′-Ferrocendithiolat- und 1,1′-Ferrocendiselenolat-Reste in fcS2[P3N3X4] (X = F (6 a), Cl (6 b)) bzw. fcSe2[P3N3X4] (X = F (7a), Cl (7 b)) jeweils nur an ein Phosphoratom angekoppelt, so daß spirocyclische 1,2-Dichalkogena-2-phospha[3]ferrocenophane entstehen. Alle neuen Produkte wurden anhand ihrer 1H-, 13C- und 31P-NMR-Spektren und der EI-Massenspektren charakterisiert; für 5 a, b und 6 a wurde die Molekülstruktur durch Röntgenstrukturanalyse bestimmt.
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1621-1624 
    ISSN: 0044-2313
    Keywords: Sodium auride thallide ; gold chains ; thallium dumb-bells, synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Na4AuTl, the First Ternary Compound in the System Sodium/Gold/ThalliumSilver coloured, brittle single crystals of Na4AuTl were obtained by the reaction of NaN3, gold sponge and TlN3 at 773 K. The structure was determined from X-ray single-crystal diffractometry data: \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm space}\,{\rm group}\,{\rm Fmmm,}\,{\rm Z = 8,}\,{\rm a = 5}{\rm .453(1)}\mathop {\rm A}\limits^ \circ,\,{\rm b = 10}{\rm .006(2)}\,\,\mathop {\rm A}\limits^ \circ,\,{\rm c = 23}{\rm .387(5)}\,\mathop {\rm A}\limits^ \circ $$\end{document} Na4AuTl crystallizes in a new structure type with separated gold and thallium partial structures. These consist of linear ∞1[Au2/2] chains and [Tl2] dumb-bells. Structural relationships between Na2Au and the Na Au partial structure of Na4AuTl are discussed.
    Notes: Silberfarbene, spröde Einkristalle eines bislang unbekannten Na4AuTl wurden durch Umsetzung von NaN3, Goldschwamm und TlN3 bei 773 K erhalten. Die Struktur wurde aus Röntgen-Einkristall-Diffraktometerdaten bestimmt: \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm Raumgruppe}\,{\rm Fmmm,}\,{\rm Z = 8,}\,{\rm a = 5,453(1)}\mathop {\rm A}\limits^ \circ,\,{\rm b = 10,006(2)}\,\,\mathop {\rm A}\limits^ \circ,\,{\rm c = 23,387(5)}\,\mathop {\rm A}\limits^ \circ $$\end{document} Na4AuTl kristallisiert in einem neuen Strukturtyp mit voneinander separierten Gold- und Thallium-Teilstrukturen, die aus linearen ∞1[Au2/2]-Ketten und [Tl2]-Hanteln aufgebaut sind. Strukturbeziehungen zwischen Na2Au und der Na—Au-Teilstruktur von Na4AuTl werden diskutiert.
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  • 44
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1633-1638 
    ISSN: 0044-2313
    Keywords: (CH3)2S derivatives ; Structure ; Spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: (CH3)2SBr2 - Reactions and Structures(CH3)2SBr2 (1) is a donor acceptor complex (8-S-3 + 10-Br-2) which reacts with (CH3)2S(=O)NSi(CH3)3 to yield [(CH3)2S(O)=N—S(CH3)2]+Br- (2). With SbBr3 (CH3)2SBr+SbBr4- (3) can be isolated. 1 crystallizes monoclinic in the space group P21/c with a = 733.8, b = 734.2, c = 1132.7 pm, β = 92.8° and Z = 4. 2 crystallizes in the orthorhombic space group Pnma with a = 967.2, b = 793.3, c = 1168.3 pm and Z = 4. The SBr and BrBr force constants of 1 are compared with those of S2Br2, 3 and Br2 resp. The nmr and mass spectra of 1 and 2 are communicated.
    Notes: (CH3)2SBr2 (1) ist ein (8-S-3 + 10-Br-2) Donor-Akzeptor-Komplex(8-S-3 + 10-Br-2) bedeutet: acht Valenzelektronen am S-Atom, das von drei Bindungspartnern umgeben ist, und zehn Valenzelektronen am Br-Atom, das zwei Bindungspartner hat; s.: S. W. Perkins, J. C. Martin, A. J. Arduengeo III, W. Lau, A. Alegria, J. K. Kochi, J. Am. Chem. Soc. 1980, 102, 7753. und reagiert mit (CH3)2S(=O)NSi(CH3)3 zu [(CH3)2S(O)=N—S(CH3)2]+Br- (2), mit SbBr3 zu (CH3)2SBr+SbBr4- (3). 1 kristallisiert monoklin (P21/c) mit a = 733,8, b = 734,2, c = 1132,7 pm, β = 92,8° und Z = 4. 2 kristallisiert orthorhombisch in der Raumgruppe Pnma mit a = 967,2, b = 793,3, c = 1168,3 pm und Z = 4. Die SBr- und BrBr-Kraftkonstanten von 1 werden mit denen von S2Br2 und 3 bzw. Br2 verglichen. Die NMR- und Massenspektren von 1 und 2 werden kurz diskutiert.
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  • 45
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1625-1632 
    ISSN: 0044-2313
    Keywords: Sodium trifluormethanesulfonate ; monohydrate ; crystal structure ; phase transition ; sodium ionic conduction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Studies on Sodium Trifluormethanesulfonate - Crystal Structure and Phase Transition of Sodium Trifluormethanesulfonate Monohydrate and Sodium Ion Conductivity of Anhydrous Sodium TrifluormethanesulfonateAccording to the results of temperature dependent powder diffractometry (Guinier-Simon-technique) sodium trifluormethanesulfonate monohydrate is dimorphous. The phase transition occurs at -35°C. The room-temperature modification crystallizes monoclinic in space group P21/c with the lattice parameters a = 941.6(5) pm, b = 654.3(2) pm, c = 1062.4(5) pm and β = 107.73(2)°. The crystal structure consists of double layers of trifluormethanesulfonate anions, the lipophilic CF3-groups pointing at each other. Sodium is coordinated by four oxygen atoms from four different anions and by two molecules of crystal water. The resulting polyhedron may be addressed as a distorted octahedron. The low-temperature modification crystallizes orthorhombic in space group Pnma with the lattice parameters a = 645.31(9) pm, b = 538.03(9) pm, c = 1745.3(3) pm. The loss of crystal water occurs at 136°C. Anhydrous sodium trifluormethanesulfonate shows a phase transition at 252°C. The high-temperature modification is a good sodium ionic conductor (σ = 4.1 · 10-1 Ω-1 cm-1 at 250°C).
    Notes: Nach Kühl-Guinier-Simon-Untersuchungen ist Natriumtrifluormethylsulfonatmonohydrat dimorph. Die Phasenumwandlung erfolgt bei -35°C. Die Raumtemperaturmodifikation kristallisiert monoklin in der Raumgruppe P21/c mit den Gitterkonstanten a = 941,6(5) pm, b = 654,3(2) pm, c = 1062,4(5) pm und β = 107,73(2)°. In der Kristallstruktur liegen Doppelschichten aus Trifluormethylsulfonatanionen vor, in denen die unpolaren CF3-Gruppen einander zugewandt sind. Natrium wird von jeweils einem Sauerstoffatom aus vier verschiedenen Anionen sowie von zwei Kristallwassermolekülen koordiniert und erreicht eine verzerrt oktaedrische Koordination. Die Tieftemperaturmodifikation kristallisiert orthorhombisch in der Raumgruppe Pnma mit den Gitterkonstanten a = 645,31(9) pm, b = 538,03(9) pm, c = 1745,3(3) pm. Die Abgabe von einem Mol Kristallwasser erfolgt bei 136°C. Wasserfreies Natriumtrifluormethylsulfonat zeigt eine Phasenumwandlung in eine Hochtemperaturmodifikation bei 252°C, die eine gute Natriumionenleitfähigkeit zeigt (σ = 4,1 · 10-1 Ω-1 cm-1 bei 250°C).
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  • 46
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1639-1643 
    ISSN: 0044-2313
    Keywords: Lanthanoide chalcogenidehalides ; erbium selenidebromide ; erbium selenideiodide ; sodium erbium selenide ; crystal structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Crystal Structures of ErSeI and NaErSe2It is reported about attempts to synthesize lanthanoide selenidehalides of the formula LnSeX (X = Cl, Br, I) exemplary for Ln = Er. The relative stabilities of these compounds are discussed. X-ray crystal structure analysis revealed for the compounds ErSeBr and ErSeI the FeOCl-structure type (space group Pmmn, Z = 2, a = 406.3(5) pm, b = 559.2(6) pm, and c = 795(1) pm, and a = 418.26(6) pm, b = 558.4(1) pm, and c = 889.0(2) pm, respectively). A corresponding chloride was not found within the scope of this investigation. From the educts Er2Se3 and ErCl3 in the presence of NaCl as flux in Nb-ampoules the compound NaErSe2 was formed instead which crystallizes in an α-NaFeO2-type structure (space group R3m, Z = 3, a = 408.41(2) pm and c = 2067.4(2) pm).
    Notes: Berichtet wird über die Versuche zur Synthese von Lanthanoidselenidhalogeniden der Formel LnSeX (X = Cl, Br, I) am Beispiel Ln = Er. Die relativen Stabilitäten der angesprochenen Verbindungen untereinander werden diskutiert. Die Röntgenstrukturanalyse ergab für die Verbindungen ErSeBr und ErSeI den FeOCl-Strukturtyp (Raumgruppe Pmmn, Z = 2, a = 406.3(5) pm, b = 559.2(6) pm und c = 795(1) pm für X = Br und a = 418.26(6) pm, b = 558.4(1) pm und c = 889.0(2) pm für X = I). Ein entsprechendes Chlorid konnte im Rahmen dieser Untersuchungen nicht gefunden werden. Statt dessen bildete sich aus Er2Se3 und ErCl3 mit NaCl als Schmelzmittel in Nb-Ampullen die Verbindung NaErSe2, die im α-NaFeO2-Typ kristallisiert (Raumgruppe R3m, Z = 3, a = 408.41(2) pm und c = 2067.4(2) pm).
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1679-1683 
    ISSN: 0044-2313
    Keywords: Organoindium compounds ; chelate complexes ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The 3-(N,N-Dimethylamino)prop-1-enyl Group as a Chelate Ligand in Indium OrganylsInBr3 reacts with Me2NCH2CH=CHMgCl (molar ratio 1 : 2) to form (Me2NCH2CH=CH)2InBr (1) as the first indium alkenyl compound with amino-functionalized alkenyl groups. The X-ray structure determination shows the formation of a chelate complex. 1 crystallizes in the orthorhombic space group Fddd with the unit cell parameters a = 14.904(2) Å, b = 17.140(1) Å and c = 21.035(2) Å. By reaction of Me2InBr with Me2NCH2CH=CHMgCl (molar ratio 1 : 1) (Me2NCH2CH=CH)InMe2 (2) is formed as a colorless, at room temperature liquid, monomeric compound. The n.m.r. and mass spectra are discussed.
    Notes: InBr3 reagiert mit Me2NCH2CH=CHMgCl (Molverhältnis 1 : 2) in Diethylether als Lösungsmittel zu (Me2NCH2CH=CH)2InBr (1), der ersten Indium-Alkenylverbindung mit aminofunktionalisierten Alkenylresten. Die Röntgenkristallstrukturanalyse zeigt das Vorliegen eines Chelatkomplexes an. 1 kristallisiert orthorhombisch in der Raumgruppe Fddd mit Z = 16, a = 14,904(2) Å, b = 17,1405(14) Å und c = 21,035(2) Å. Aus Me2InBr und Me2NCH2CH=CHMgCl (Molverhältnis 1 : 1) wurde (Me2NCH2CH=CH)InMe2 (2) als farblose, bei Raumtemperatur flüssige, monomere Verbindung erhalten. Die 1H- und 13C-NMR-Spektren sowie Massenspektren werden mitgeteilt.
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  • 48
    ISSN: 0044-2313
    Keywords: Chromium(II)-orthophosphate ; crystal growth ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Beiträge zum thermischen Verhalten und zur Kristallchemie von wasserfreien Phosphaten. XIX. Tri-chrom(II)-bis-phosphat Cr3(PO4)2 (≙ Cr6(PO4)4) - Ein Übergangsmetall(II)- Orthophosphat mit neuem StrukturtypIntensiv blau-violette Kristalle des bislang unbekannten Tri-chrom(II)-bis-phosphats, Cr3(PO4)2, entstehen bei der Reduktion von CrPO4 mit Chrom oberhalb von 1050°C (evakuierte Quarzglasampullen, wenige mg NH4I oder I2 als Mineralisator). Die Kristallstruktur von Cr3(PO4)2 enthält sechs kristallographisch unabhängige Cr2+ in der Elementarzelle (P212121, Z = 8, a = 8,4849(10) Å, b = 10,3317(10) Å, c = 14,206(3) Å). Davon sind fünf in der ersten Koordinationssphäre von vier Sauerstoffatomen leicht verzerrt quadratisch-planar umgeben (1,96 Å ≤ d(Cr—O) ≤ 2.15 Å). Deren Koordination wird vervollständigt durch zwei bzw. drei weiter entfernte Sauerstoffatome (2,32 Å ≤ d(Cr—O) ≤ 3,21 Å). Das sechste Cr2+-Ion ist stark verzerrt oktaedrisch koordiniert (d(Cr—O): 1,97, 2,04, 2,15, 2,28, 2,29, 2,53 Å).Die vier kristallographisch unterschiedlichen [PO4]-Gruppen zeigen nur geringe Abweichungen von der Geometric eines idealen Tetraeders (1,51 Å ≤ d(P—O) ≤ 1,57 Å; 104,3° ≤ ∠(O—P—O) ≤ 114,4°).Für die Cr2+ wurde mit μexp = 4,28(2) μB (θP = -54,8(5) K) ein ungewöhnlich niedriges mittleres magnetische Moment gefunden.
    Notes: Deep blue-violet single crystals of hitherto unknown chromous orthophosphate have been obtained reducing CrPO4 by elemental Cr at temperatures above 1050°C in evacuated silica ampoules (NH4I or I2 as mineraliser). The complex structure of Cr3(PO4)2 (P212121, Z = 8, a = 8.4849(10) Å, b = 10.3317(10) Å, c = 14.206(2) Å) contains six crystallographically independent Cr2+ per unit cell. Five of them are coordinated by four oxygen atoms which form a distorted (roof shaped) square plane as first coordination sphere at interatomic distances 1.96 Å ≤ d(Cr—O) ≤ 2.15 Å. Their coordination is completed by additional oxygen atoms (2 or 3) at distances 2.32 Å ≤ d(Cr—O) ≤ 3.21 Å. The sixth Cr2+ shows six-fold octahedral coordination with strong radial distortion (d(Cr—O): 1.97, 2.04, 2.15, 2.28, 2.29, 2.53 Å).The four different [PO4] groups exhibit only minor deviations from ideal tetrahedral geometry (1.51 Å ≤ d(P—O) ≤ 1.57 Å, 104.3° ≤ ∠(O—P—O) ≤ 114.4°).An unusually low magnetic moment μexp = 4.28(2) μB (θP = -54.8(5) K) has been observed for Cr2+.
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  • 49
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    Zeitschrift für anorganische Chemie 623 (1997), S. 75-78 
    ISSN: 0044-2313
    Keywords: Cyclopolyarsane ; Hexa(4-methoxyphenyl)cyclohexaarsane ; Cyclohexaarsane ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and Structure of Hexa(4-methoxyphenyl)cyclohexaarsaneHexa(4-methoxyphenyl)cyclohexaarsane 4 was prepared by the reaction of 4-methoxyphenylarsonic acid with hypophosphorous acid. The structure of 4 was determined by X-ray crystal structure analysis. The crystals of 4 are monoclinic, a = 6.258(6) Å, b = 21.687(19) Å, c = 15.583(14) Å, β = 100.11(7)°, spacegroup P21/c. 4 consists of a six-membered ring in chair conformation and centrical symmetry. The mean bond lengths and angles are As—As = 2.46 Å, As—C = 1.96 Å, As—As—As = 91°, As—As—C = 97°. NMR investigations proved the presence of several species in CDCl3 and C6D6 solutions, respectively.
    Notes: Hexa(4-methoxyphenyl)cyclohexaarsan 4 wurde durch Umsetzung von 4-Methoxyphenylarsonsäure mit Unterphosphoriger Säure erhalten. Die Struktur von 4 wurde durch Kristallstrukturanalyse bestimmt. Kristalle von 4 sind monoklin, a = 6.258 (6) Å, b = 21.687(19) Å, c = 15.583(14) Å, β = 100.11(7)°, Raumgruppe P21/c. 4 besteht aus einem zentrosymmetrischen Sechsring in Sesselkonformation. Die Bindungslängen und -winkel betragen im Mittel As—As = 2.46 Å, As—C = 1.96 Å, As—As—As = 91°, As—As—C = 97°. In CDCl3- bzw. C6D6-Lösungen von 4 konnten mittels NMR mehrere Spezies nachgewiesen werden.
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  • 50
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    Zeitschrift für anorganische Chemie 623 (1997), S. 84-88 
    ISSN: 0044-2313
    Keywords: Barium ; Vanadium ; Arsenium Oxide ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ba(VO)As2O7 - a Vanadyl-Diarsenate with Layered StructureDark green single crystals of Ba(VO)As2O7 have been prepared by solid state reactions in closed quartz tubes. X-ray investigations led to monoclinic symmetry, space group C2h5 P21/a, a = 6.843(2), b = 14.636(4), c = 7.460(2) Å, β = 116.02(2)°, Z = 4. Ba(VO)As2O7 is nonisotypic to BaV3O8 (= Ba(VO)V2O7). The structure is characterized by ∞2[(VO)As2O7] layers parallel to (110), sandwiching Ba2+ ions. As5+ shows tetrahedral and V4+ square pyramidal coordination with one short V—O bond typical for vanadyl groups.
    Notes: Dunkelgrüne Einkristalle von Ba(VO)As2O7 wurden durch Festkörperreaktionen in geschlossenen Quarzampullen dargestellt. Röntgenographische Untersuchungen führten zu monokliner Symmetrie, Raumgruppe C2h5 P21/a, mit a = 6,843(2), b = 14,636(4), c = 7,460(2) Å, β = 116,02(2)°, Z = 4. Es besteht keine Isotypie zu BaV3O8 (= Ba(VO)V2O7). Die Kristallstruktur zeichnet sich durch ∞2[(VO)As2O7]-Schichten parallel zu (110) aus, die durch Ba2+-Ionen verknüpft werden. As5+ zeigt tetraedrische und V4+ die für Vanadylgruppen typische quadratisch pyramidale Koordination mit einem kurzen V—O-Abstand.
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  • 51
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    Zeitschrift für anorganische Chemie 623 (1997), S. 79-83 
    ISSN: 0044-2313
    Keywords: Crystal structure ; synthesis ; ammine complexes ; fluoride ; zirconium ; hafnium ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Crystal Structure of the Fluoride-Ammine Complexes Zr(NH3)F4 and Hf(NH3)F4Colourless, easily cleavable single crystals of Zr(NH3)F4 and Hf(NH3)F4 without special shape are obtained by oxidation of zirconium and hafnium metal powder with NH4HF2 (molar ratio 1 : 2) in sealed Monel ampoules at reaction temperatures of 380-450°C. The two fluorideammine complexes crystallize isotypically in the triclinic space group P1 (no. 2) with a = 601.4(1)/597.8(8) pm [Zr(NH3F4)/Hf(NH3)F4], b = 802.8(2)/800.6(12) pm, c = 862.3(2)/860.8(8) pm, α = 106.39(1)/106.19(10)°, β = 104.25(1)/104.51(9)°, γ = 106.83(1)/106.69(11)°, Z = 4. Bicapped trigonal prisms [M(NH3)F7] are connected via edges and corners to form corrugated layers that are held together by hydrogen bonding.
    Notes: Farblose, leicht spaltbare Einkristalle von Zr(NH3)F4 und Hf(NH3)F4 ohne ausgeprägten Habitus erhält man durch Oxidation von Zirconium- bzw. Hafnium-Metallpulver mit NH4HF2 (molares Verhältnis 1:2) in verschweißten Monelampullen bei Reaktionstemperaturen von 380-450°C. Die beiden Ammoniakate kristallisieren isotyp in der triklinen Raumgruppe P1 (Nr. 2) mit a = 601,4(1)/597,8(8) pm [Zr(NH3)F4/Hf(NH3)F4], b = 802,8(2)/800,6(I2) pm, c = 862,3(2)/860,8(8) pm, α = 106,39(1)/106,19(10)°, β = 104,25(1)/104,51(9)°, γ = 106,83(1)/106,69(11)°, Z = 4. Es liegen zweifach bekappte trigonale Prismen [M(NH3)F7] (M = Zr, Hf) vor, die über gemeinsame Kanten und Ecken zu gewellten Schichten verknüpft sind, die ihrerseits über Wasserstoffbrückenbindungen zusammengehalten werden.
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  • 52
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    Zeitschrift für anorganische Chemie 623 (1997), S. 115-118 
    ISSN: 0044-2313
    Keywords: Heat capacity studies ; doped magnetite ; Verwey transition ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Wärmekapazitätsmessungen an Ti- und Zn-dotiertem MagnetitAn Einkristallen von Magnetit mit geringen Gehalten an Ti bzw, Zn anstelle von Fe wurden Wärmekapazitätsmessungen ausgeführt. Ein Wechsel im Verwey-Übergang von der ersten zur zweiten oder höheren Ordnung wurde mit zunehmender Dotierung beobachtet. Dies steht in enger Übereinstimmung mit früheren Beobachtungen, die einen ähnlichen Wechsel beim Anstieg des Verhältnis Sauer-stoff zu Eisen über 4/3 zeigten. Die Entropie des Verwey Übergangs nimmt mit zunehmender Dotierung ab.
    Notes: Heat capacities have been measured on single crystal specimens of magnetite containing low levels of Ti or Zn as a replacement for iron. A change in the nature of the Verwey transition from first to second or higher order was observed with increasing doping levels. This is in strict analogy with prior observations showing a similar change when the oxygen/iron ratio is increased beyond the 4/3 ratio. The entropy of the Verwey transition diminishes with increasing concentration of dopants.
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  • 53
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    Zeitschrift für anorganische Chemie 623 (1997), S. 119-121 
    ISSN: 0044-2313
    Keywords: Metal hydrides ; crystal structure ; neutron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cs2CaH4, a New Hydride: The Atomic Volume of Hydrogen as a Criterion to Check Crystal Structure and CompositionAccording to the investigations of Park, Pezat, and Darriet CsCaH3 crystallizes in the GdFeO3 structure type. As the resulting atomic volume of hydrogen is too small for a ionic hydride a re-examination of the crystal structure has been carried out. The results of our investigations show that the compound under discussion is actually Cs2CaH4. It crystallizes in the K2NiF4 structure type with the expected atomic volume for hydrogen. The complete crystal structure has successfully been determined by a neutron diffraction experiment on the deuteride Cs2CaD4.
    Notes: Nach Untersuchungen von Park, Pezat und Darriet soil CsCaH3 im GdFeO3-Typ kristallisieren. Anlaß für eine Neuuntersuchung war das für salzartige Hydride wesentlich zu geringe Volumeninkrement des Wasserstoffs in der angegebenen Struktur von CsCaH3. Die Ergebnisse unserer Untersuchungen zeigen, daß es sich um die Verbindung Cs2CaH4 handelt, die im K2NiF4-Typ mit dem für Wasserstoff zu erwartenden Volumeninkrement kristallisiert. Die vollständige Strukturbestimmung gelang über ein Neutronenbeugungsexperiment, bei dem das Deuterid Cs2CaD4 eingesetzt wurde.
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  • 54
    ISSN: 0044-2313
    Keywords: Polybromides ; Tribromides ; Octabromide ; Crystal Structures ; Hydrogen Bonding ; Ab Initio Calculations ; Bond-length Correlations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Polyhalogenid-Anionen in Kristallen. 3. Das Br82--Anion im Dichinuclidinium-Oktabromide - Die Kristallstrukturen von Me4PBr3 und Chinuclidiniumtribromid sowie ab initio-Berechnungen an PolybromidanionenDie Kristallstruktur von Dichinuclidinium-Oktabromid enthält das bisher unbekannte zentrosymmetrisch-planare, annähernd Z-förmige Br82--Anion. Im Me4PBr3 ist das Br3--Anion nur wenig verzerrt, wogegen die Verzerrung von Br3- im Chinuclidiniumtribromid erheblich ist. Die genaue Prüfung der Geometrie des asymmetrischen Br3--Anions in Kristallen zeigt, Daß die zwei Br—Br-Bindungslängen einander entsprechen und die Übereinstimmung durch eine einfache Kraftfunktion darstellbar ist, die zu einer geschätzten Bindungslänge von Br—Br im symmetrischen Br3--Anion von 2,541{24} Å führt. Es wird außerdem gezeigt, daß eine Beziehung besteht zwischen den N … Br- und H(N) … Br-Abständen in den Wasserstoffbrückenbindungen N—H(N) … Br der Organoammonium- und verwandter Bromide. Die gute lineare Übereinstimmung der Bindungslängen X—X in X82--Anionen (X = Br, I) erlaubt die Abschätzung von Br=Br-Bindungslängen aus entsprehenden I—I-Bindungslängen und umgekehrt. Ab initio RHF/6-311 G*-Optimierungen der Gleichgewichtsgeometrien von verschiedenen Brnm--Anionen zeigen, daß lineare Brn- als Br-(Br2)2k, für n = 1, 5, 9 = 4k + 1 und als Br3- (Br2)2k, für n = 3, 7 = 4k + 3, zu formulieren sind. Das V-förmige Bn5- Anion hat nur eine wenig niedrigere Gesamtelektronenenergie 6-311 G* als das lineare Br5-. Beim Br7- ist die Energie am niedrigsten für die C3v (trigonal pyramidale) Konfiguration und steigt in der Reihe C3v 〈 D3v (trigonal planare) 〈 D∞h (linear) für die anderen untersuchten Konfigurationen an.
    Notes: The crystal structure of diquinuclidinium octabromide contains the hitherto unreported centrosymmetric planar, roughly Z-shaped Br82- anion. The Br3- anion in Me4PBr3 is only slightly distorted, whereas the Br3- distortion in quinuclidinium tribromide is considerable. Detailed examination of the geometry of asymmetric Br3- anions in crystals shows that the two Br-Br bond lengths are correlated and that the correlation is representable by a simple power function, leading to an estimate of the Br—Br bond length in the symmetric Br3- anion of 2.541 {24} Å. A relationship is also shown to exist between the N … Br and H(N) … Br distances in N—H(N) … Br hydrogen bonds in organoammonium and related bromides. The high linear correlation of the X—X bond lengths in the X82- (X = Br, I) anions provides a useful means of estimating Br-Br bond lengths from the corresponding I—I bond lengths and vice versa. Ab initio RHF/6-311 G* optimizations of the equilibrium geometries of several Brnm- anions reveal that linear Brn- are to be formulated as Br-(Br2)2k when n = 1, 5, 9 = 4k + 1, and as Br3-(Br2)2k when n = 3, 7 = 4k + 3. The V-shaped Br5- anion has an only slightly lower total electronic 6-311 G* energy than the linear Br5-. For Br7 the energy is lowest for the C3v (trihedral) configuration and increases in the order C3v 〈 D3h (planar) D∞h (linear) for the other configurations examined.
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  • 55
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    Zeitschrift für anorganische Chemie 623 (1997), S. 122-128 
    ISSN: 0044-2313
    Keywords: tris(2,6-difluorophenyl)bismuth dihalides ; tris(2,6-difluorophenyl)bismuth bis(trifluoromethanesulfonate) ; tris(2,6-difluorophenyl)bismuth bis(trifluoroacetate) ; 2,6-difluorophenyliodine tetrafluoride ; synthesis ; NMR ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Properties and Reactions of Tris(2,6-difluorophenyl)bismuth(III) and Tris(2,6-difluorophenyl)bismuth(V) Derivatives(2,6-F2C6H3)3BiF2 and (2,6-F2C6H3)3BiCl2 are prepared oxidizing (2,6-F2C6H3)3Bi with XeF2 or Cl2 respectively, while direct fluorination effect the oxidation of the aromatic system. The reaction of (2,6-F2C6H3)3BiCl2 With (CH3)3SiCl yields (2,6-F2C6H3)3BiCl2. Attempts to oxidize (2,6-F2C6H3)3Bi with Br2, I2 and ICl give (2,6-F2C6H3)X and BiX′3 (X = Br, I; X′ = Cl, Br, I). The rection of (2,6-F2C6H3)3Bi with IF5 gives BiF3 and (2,6-F2C6H3)IF4. (2,6-F2C6H3)3Bi(OCOCF3)2 and (2,6-F2C6H3)3Bi(OSO2CF3)2 are formed via ligand exchange rection of (2,6-F2C6H3)3BiF2 with (CH3)3SiOR or of (2,6-F2C6H3)3BiCl2 with AgOR (R = COCF3, SO2CF3). The preparations and properties of the new compounds are described. (2,6-F2C6H3)3Sb and (2,6-F2C6H3)2Te are prepared by the transmetalation reactions of (2,6-F2C6H3)3Bi with Sb and Te.
    Notes: (2,6-F2C6H3)3 BiF2und(2,6-F2C6H3)3BiCl2 werden durch Oxidation von (2,6-F2C6H3)3 Bi mit XeF2 bzw. Cl2 dargestellt, während die Direktfluorierung zu einer Oxidation des aromatischen Systems führt, (2,6-F2C6H3)3BiCl2 wird auch durch die Umsetzung von (2,6-F2C6H3)3 BiF2 mit (CH3)3SiCl erhalten. Oxidationsversuche von (2,6-F2C6H3)3Bi mit Br2, I2 und ICl ergeben (2,6-F2C6H3)X und BiX′3 (X = Br, I; X′ = Cl, Br, I). Die Umsetzung von (2,6-F2C6H3)3Bi mit IF5 führt zur Bildung von BiF3 und (2,6-F2C6H3)IF4. (2,6-F2C6H3)3Bi(OCOCF3)2 bzw. (2,6-F2C6H3)3Bi(OSO2CF3)2 werden durch Ligandenaustauschreaktionen von (2,6-F2C6H3)3BiF2 mit (CH3)3SiOR oder von (2,6-F2C6H3)3BiCl2 mit AgOR gebildet (R COCF3, SO2CF3). Die Syntheseverfahren und Eigenschaften der neuen Verbindungen werden beschrieben. Durch Transmetallierungsreaktionen von (2,6-F2C6H3)3Bi mit Te und Sb werden (2,6-F2C6H3)3Sb und (2,6-F2C6H3)2Te dargestellt.
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  • 56
    ISSN: 0044-2313
    Keywords: Tetrathiooxalate ; Trithiooxalate ; 1,1-Dithiooxalate ; Photolytic Reactions ; Moleculer Structure ; Copper(I) Complexes ; Extended Hückel Calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Photolytic Reactions of Binuclear Thiooxalate Complexes - Crystal and Moleculer Structure of Hydrogensulfidopyridinebis(triphenylphosphane)copper(I)Solutions of the binuclear, thiooxalato bridged complexes with capping triphenylphosphane ligands are lightsensitive and decompose mainly with decomposition of the bridging thiooxalate. From μ-1,1-Dithiooxalatobis[bis(triphenylphosphane)copper(I)], [{(Ph3P)2Cu}2(i-dto)], in dichloromethane the binuclear copper(I) complex μ-dichlorotris(triphenylphosphane)dicopper(I), [(Ph3P)2CuCl2Cu(Ph3P)], with the total lost of the bridging thiooxalato ligand is formed. μ-Trithiooxalato-bis-[bis(triphenylphosphane)copper(I)], [{(Ph3P)2Cu}2(trto)], decomposes in pyridine with the formation of hydrogensulfidopyridinebis(triphenylphosphane)copper(I), [(Ph3P)2(py)CuSH]. This complex crystallizes in the triclinic space group P1, with the unit cell parameters a = 9,488(2) Å, b = 10,472(3) Å, c = 19,351(3) Å, α = 85,03(2)°, β = 86,99(2)° and γ = 68,36(2)°. Contrast ngly, the bridging thiooxalate ligand in the corresponding binuclear tetrathiooxalate complex, [{(Ph3P)2Cu}2(tto)], obviously remains unchanged. The proposed reaction pathways are supported by the results of Extended Hückel Calculations.
    Notes: Die Lösungen thiooxalatverbrückter Zweikernkomplexe mit terminalen Triphenylphosphanliganden sind lichtempfindlich und zersetzen sich überwiegend unter Zerfall des Thiooxalato-Brückenliganden. μ-1,1-Dithiooxala-to-bis[bis(triphenylphosphan)-kupfer(I)], [{(Ph3P)2Cu}2(i-dto)], bildet in Dichlormethan unter Verlust des Thiooxalato-Brückenliganden den chloroverbrückten Kupfer(I)-Zweikernkomplex μ-Dichlorotris(triphenylphosphan)dikupfer(I), [(Ph3P)2CuCl2Cu(Ph3P)]. μ-Trithiooxalato-bis[bis(triphenyl-phosphan)kupfer(I)], [{(Ph3P)2Cu}2(trto)], zersetzt sich in Pyridin unter Bildung von Hydrogensulfidopyridin-bis(triphenylphosphan)kupfer(I), [(Ph3P)2 (py)CuSH]. Der gebildete Komplex kristallisiert in der triklinen Raumgrupe P1, mit dem Elementarzellenparametern a = 9,488(2) Å, b = 10,472(3) Å, c = 19,351 (3) Å, α = 85,03(2)°, β = 86,99(2)° und γ = 68,36(2)°. Im Unterschied dazu bleibt beim entsprechenden Tetrathiooxalat-Zweikernkomplex, [{(Ph3P)2Cu}2(tto)], der Thiooxalato-Brückenligand offensichtlich erhalten. Die angenommenen Reaktionswege konnten durch quantenchemische Berechnungen (EHT) gestützt werden.
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  • 57
    ISSN: 0044-2313
    Keywords: Crystal Structures ; Polyiodides ; Iodide ; Triiodide ; Pentaiodide ; Heptaiodide ; 1,3,5-Trialkyl-tetrahydro-1,3,5-triazinium Ions ; 1,3,5-Trimethyl-tetrahydro-1,3,5-triazinium Ion ; 1,3,5-Triethyl-tetrahydro-1,3,5-triazinium Ion ; 1,3,5-Tri-iso-propyl-tetrahydro-1,3,5-triazinium Ion ; 1,3,5-Tri-tertiarybutyl-tetrahydro-1,3,5-triazinium Ion ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Studies on Polyhalides. 28. Further Investigations on 1,3,5-Trialkyl-tetrahydro-1,3,5-triazinium Polyiodides RTazIx: Preparation and Crystal Structure Analysis of the Compounds EtTazI3, i-PrTazIx with x = 3 and 5 and t-BuTazIx with x = (1), 3, 5 and 7The salts RTazIx with R = Et, i-Pr and t-Bu and 3 ≤ x ≤ 7 are formed by the reaction of 1,3,5-trialkyl-tetrahydro-1,3,5-triazinium iodide RTazI with iodine I2 from ethanoleous solution. 1,3,5-Triethyl-tetrahydro-1,3,5-triazinium triiodide C9H20N3I3 crystallizes triclinically in P1 with a = 773.5(1) pm, b = 842.8(1) pm, c = 1370.4(3) pm, α = 94.16(1)°, β = 97.34(1)°, γ = 106.35(1)° and Z = 2. The crystal structure is stacked by layers of cations EtTaz+ and of linear symmetric triiodide ions I3- alternating along [0 0 1]. 1,3,5-Tri-iso-propyl-tetrahydro-1,3,5-triazinium triiodide C12H26N3I3 crystallizes triclinically in P1 with a = 822.0(1) pm, b = 832.1(2) pm, c = 1553.6(2) pm, α = 78.26(1)°, β = 76.21(1)°, γ = 77.23(1)° and Z = 2. The crystal structure is built up from layers of cations i-PrTaz+ and of linear symmetric triiodide ions I3- alternating along [0 0 1]. 1,3,5-Tri-iso-propyl-tetrahydro-1,3,5-triazinium pentaiodide C12H26N3I5 crystallizes monoclinically in P21/c with a = 1015.4(2) pm, b = 1278.9(1) pm, c = 1811.3(2) pm, β = 92.47(1)° and Z = 4. The cationic (i-PrTaz+) and anionic (isolated V-shaped I5-) double layers alternate along [0 0 1]. 1,3,5-Tri-tertiary-butyl-tetrahydro-1,3,5-triazinium iodide C15H32N3I crystallizes monoclinically in P21/n with a = 863.9(1) pm, b = 1655.9(2) pm, c = 1307.6(1) pm, β = 92.90(1)° and Z = 4. Mixed layers built up from cations t-BuTaz+ and anions I- follow along [0 1 0]. 1,3,5-Tri-tertiary-butyl-tetrahydro-1,3,5-triazinium triiodide C15H32N3I3 crystallizes orthorhombically in Fdd2 with a = 1772.0(4) pm, b = 2477.8(6) pm, c = 2273.4(5) pm and Z = 16. The crystal structure is stacked by mixed layers of cations t-BuTaz+ and linear symmetric anions I3-. 1,3,5-Tri-tertiary-butyl-tetrahydro-1,3,5-triazinium pentaiodide C15H32N3I5 crystallizes monoclinically in C2/m with a = 1219.5(3) pm, b = 1420.9(3) pm, c = 1539.5(3) pm, β = 94.54(2)° and Z = 4. The crystal structure is built up from alternating cationic (t-BuTaz+) and anionic (symmetry generated I5-) double layers along [1 0 0]. The triiodide parts of different anionic double layers are linked up by iodine bridges I2 to zickzack chains. 1,3,5-Tri-tertiary-butyl-tetrahydro-1,3,5-triazinium heptaiodide C15H32N3I7 crystallizes monoclinically in P21/c with a = 1036.0(2) pm, b = 1768.3(4) pm, c = 1699.5(4) pm, β = 103.11(2)° und Z = 4. The crystal structure shows a three-dimensional network made by the alternating linkage of trigonal-pyramidal and Z-shaped heptaiodide ions.
    Notes: Die Verbindungen EtTazI3, i-PrTazIx mit x = 3 und 5 und t-BuTazlx mit x = 3, 5 und 7 lassen sich durch Umsetzung der entsprechenden 1,3,5-Trialkyl-tetrahydro-1,3,5-triazinium-iodide RTazI mit lod aus ethanolischer Lösung gewinnen. 1,3,5-Triethyltetrahydro-1,3,5-triaziniumtriiodid C9H20N3I3 kristallisiert in der triklinen Raumgruppe P1 mit a = 773,5(1) pm, b = 842,8(1) pm, c = 1370,4(3) pm, α = 94,16(1)°, β = 97,34(1)°, γ = 106,35(1)° und Z = 2. In der Kristallstruktur wechseln sich Schichten aus Kationen EtTaz+ und isolierten zentrosymmetrischen Anionen I3- längs [0 0 1] ab. 1,3,5-Tri-iso-propyl-tetrahydro-1,3,5-triazinium-triiodid C12H26N3I3 kristallisiert in der triklinen Raumgruppe P1 mit a = 822,0(1) pm, b = 832,1(2) pm, c = 1553,6(2) pm, α = 78,26(1)°, β = 76,21(1)°, γ = 77,23(1)° und Z = 2. In der Kristallstruktur folgen entlang [0 0 1] im Wechsel Schichten aus Kationen i-PrTaz+ und aus isolierten zentrosymmetrischen Anionen I3-. 1,3,5-Tri-iso-propyl-tetrahydro-1,3,5-triazinium-pentaiodid C12H26N3I5 kristallisiert in der monoklinen Raumgruppe P21/c mit a = 1015,4(2) pm, b = 1278,9(1) pm, c = 1811,3(2) pm, β = 92,47(1)° und Z = 4. In der Kristallstruktur ordnen sich längs [0 0 1] abwechselnd Kationen i-PrTaz+ und isolierte stark verengte V-förmige Anionen I5- zu Doppelschichten an. 1,3,5-Tri-tertiär-butyl-tetrahydro-1,3,5-triazinium-iodid C15H32N3I kristallisiert in der monoklinen Raumgruppe P21/n mit a = 863,9(1) pm, b = 1655,9(2) pm, c = 1307,6(1) pm, β = 92,90(1)° und Z = 4. In der Kristallstruktur befinden sich längs [0 1 0] Kationen t-BuTaz+ und Anionen I- in gemischten Schichten. 1,3,5-Tritertiär-butyl-tetrahydro-1,3,5 triaziniunm-triiodid C15H32N3I3 kristallisiert in der orthorhombischen Raumgruppe Fdd2 mit a = 1772,0(4) pm, b = 2477,8(6) pm, c = 2273,4(5) pm und Z = 16. In der Kristallstruktur folgen entlang [1 0 0] gemischte Schichten von Kationen t-BuTaz+ und isolierten zentrosymmetrischen Anionen I3-. 1,3,5-Tri-tertiär-butyl-tetrahydro-1,3,5-triazinium-pentaiodid C15H32N3I5 kristallisiert in der monoklinen Raumgruppe C2/m mit a = 1219,5(3) pm, b = 1420,9(3) pm, c = 1539,5(3) pm, β = 94,54(2)° und Z = 4. In der Kristallstruktur wechseln sich längs [1 0 0] Doppelschichten von Kationen t-BuTaz+ und symmetrieerzeugten Anionen I5- ab, deren Triiodid-artige Schenkel entlang [0 1 0] über Iod-Brücken zu zickzackförmigen Ketten verknüpft werden. 1,3,5-Tri-tertiär-butyl-tetrahydro-1,3,5-triazinium-heptaiodid C15H32N3I7 kristallisiert in der monoklinen Raumgruppe P21/c mit a = 1036,0(2) pm, b = 1768,3(4) pm, c = 1699,5(4) pm, β = 103,11(2)° und Z = 4. Die Kristallstruktur baut sich längs [0 0 1] aus vernetzten stark gewellten Doppelketten von fehlgeordneten Anionen I7- auf, in deren Zwischenräumen sich die Kationen t-BuTaz+ befinden.
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  • 58
    ISSN: 0044-2313
    Keywords: Ag1 complexes ; N-acyl thiourea complexes ; potentiometry ; stability constants ; X-ray structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Coordination of Silver(I) by N,N-Diethyl-N′-benzoyl Thiourea in Solution and in the Solid StateSilver(I) reacts in dioxane/water solution with N,N-diethyl-N′-benzoyl thiourea HL to give cationic, neutral, and anionic complexes depending on the pH value, the molar ratio of the reactants and their concentrations. The ligand in these complexes coordinates in various ways. Complex stability constants have been determined by pAg and pH potentiometry. Representative complexes have been isolated in the solid state. One of them is a cyclic tetramer [AgL]4 the structure of which has been determined by X-ray diffraction.
    Notes: Silber(I) bildet mit N,N-Diethyl-N′-benzoyl-thioharnstoff HL in Dioxan/Wasser-Mischung, abhängig vom pH-Wert, dem molaren Verhältnis der Reaktanden und ihren Konzentrationen, kationische, neutrale und anionische Komplexe, in denen der Ligand in unterschiedlicher Weise koordiniert. Für diese Komplexe wurden pAg- und pH-potentiometrisch Stabilitätskonstanten bestimmt. Repräsentative Komplexe konnten in festem Zustand isoliert werden, darunter ein cyclischer Komplex [AgL]4, dessen Struktur durch Röntgenbeugung bestimmt wurde.
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  • 59
    ISSN: 0044-2313
    Keywords: Chlorine Nitrate ; Tetramethylammoniumtrifluoromethylnitratoiodate(I) ; (CH3)4N+CF3IONO2- ; vibrational spectra ; Halogen Nitrates ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Formation and Spectroscopic Characterization of Tetramethylammoniumtrifluoromethylnitratoiodate(I) (CH3)4N+CF3IONO2-(CH3)4N+CF3ICI- reacts with CIONO2 to (CH3)4N +CF3IONO2-. The salt is characterized by vibrational spectra.
    Notes: (CH3)4N+CF3ICI- reagiert mit ClONO2 unter Chlorkomproportionierung zu (CH3)4N+CF3IONO2-. Das erhaltene Salz wird schwingungsspektroskopisch charakterisiert.
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  • 60
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    Zeitschrift für anorganische Chemie 623 (1997), S. 147-150 
    ISSN: 0044-2313
    Keywords: Difluorosulfato-di(acetonitrile)dimethyltin(IV) ; dimethyltin(IV)-bis[di(fluorosulfonyl)amide] ; synthesis ; X-ray structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Di(fluorosulfato)-di(acetonitrile)dimethyltin(IV) [Me2Sn(OSO2F)2(NCMe)2]: Formation and Molecular StructureA single crystal of the title complex (4) was formed accidentally in an attempt to grow crystals of the known compound Me2Sn[N(SO2F)2]2 (3) from acetonitrile. Bulk quantities of the thermally labile species 4 can be obtained from Me2Sn(OSO2F)2 and MeCN. The structure of 4 (monoclinic, space group P21/n) consists of all-trans octahedral formula units displaying crystallographic centrosymmetry (Sn-C 209.2, Sn—O 225.8, Sn—N 235.9 pm, cis-angles 87-93°). The O-monodentate FSO3 ligand does not deviate significantly from C3v symmetry (mean dimensions: S—O 143.4, S—F 156.8 pm, O—S—O 114.9, F—S—O 103.3°). For 3, a new synthesis involving metathesis of Me2SnCl2 with AgN(SO2F)2 · C6H6 is described.
    Notes: Ein Einkristall des Titelkomplexes (4) entstand zufällig bei Versuchen, röntgentaugliche Kristalle der bekannten Verbindung Me2Sn[N(SO2F)2]2 (3) aus Acetonitril zu züchten. Die thermolabile Substanz 4 kann gezielt aus Me2Sn(OSO2F)2 und MeCN dargestellt werden. Die Kristallpackung von 4 (monoklin, Raumgruppe P21/n) besteht aus all-trans-oktaedrischen Formeleinheiten mit kristallographischer Inversionssymmetrie (Sn—C 209,2, Sn—O 225,8, Sn—N 235,9 pm, cis-Winkel 87-93°). Die als einzähniger O-Ligand wirkende FSO3-Gruppe weicht nicht stark von C3v-Symmetrie ab (Mittelwerte: S—O 143,4, S—F 156,8 pm, O—S—O 114,9, F—S—O 103,3°). Als neues Darstellungsverfahren für 3 wird die Metathese von Me2SnCl2 mit AaN(SO2F)2 · C6H6 beschrieben.
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  • 61
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    Zeitschrift für anorganische Chemie 623 (1997), S. 169-173 
    ISSN: 0044-2313
    Keywords: Bismutselenidechlorides ; phase diagram ; barogram ; total pessure measurements ; thermodynamic data ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Investigations on the Pseudobinary System Bi2Se3/BiCl3The phase diagram of the pseudobinary system Bi2Se3/BiCI3 was investigated by DTA, total pressure measurements and x-ray phase analysis. The two ternary phases BiSeCI and Bi8Se9CI6 melt incongruently at 395 and 540 degree, respectively. Heats of formation and standard entropies were calculated from vapor pressure data. The data see «Inhaltsübersicht».
    Notes: Aus den Ergebnissen von DTA-Untersuchungen, Gesamtdruckmessungen mit dem Membrannullmanometer und der Röntgenphasenanalyse wurde das Phasendiagramm des quasibinären Systems Bi2Se3/BiCl3 aufgestellt. Im System existieren die beiden ternären Phasen BiSeCl und Bi8Se9Cl6, die peritektisch bei 395 bzw. 540°C schmelzen. Die Auswertung der Koexistenzzersetzungsdruckfunktionen ergab die Bildungsenthalpien und Standardentropien: ΔH°B (BiSeClf,298) = -43,4 ± 1,5 kcal/mol.S° (BiSeClf,298) = 34,7 ± 2,2 cal/K · mol.ΔH°B (Bi8Se9Cl6,f,298) = -292,7 ± 6,0 kcal/mol.S° (Bi8Se9Cl6,f,298) = 269,7 ± 6,0 cal/K · mol.
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  • 62
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    Zeitschrift für anorganische Chemie 623 (1997), S. 179-183 
    ISSN: 0044-2313
    Keywords: Linkage isomers ; Pentachloromonothiocyanato(N)-rhenate(IV) ; Pentachloromonothiocyanato(S)-rhenate(IV) ; Crystal Structure ; Normal Coordinate Analysis ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation, Crystal Structure, and Normal Coordinate Analysis of Linkage Isomeric Pentachlororhodanorhenates(IV)By treatment of [ReCl5I]2- with (SCN)2 in dichloromethane the linkage isomers [ReCl5(NCS)]2- and [ReCl5(SCN)]2- are formed which have been separated by ion exchange chromatography on diethylaminoethyl cellulose. The X-ray structure determination on single crystals of (n-Bu4N)2[ReCl5(NCS)] (monoclinic, space group P21/n, a = 10.728(5), b = 11.572(5), c = 35.414(5), β = 91.896(5)°, Z = 4) and (n-Bu4N)2[ReCl5(SCN)] (monoclinic, space group P 21/c, a = 15.447(5), b = 31.140(5), c = 19.459(5), β = 109.660(5)°, Z = 8) reveals that the thiocyanate group is bonded with the Re-N-C angle of 170.6° or Re-S-C angles of 104.4° and 106.3°. The IR and Raman spectra of both linkage isomers are assigned by normal coordinate analysis using the molecular parameters of the X-ray determination. The valence force constants are fd(ReN) = 1.72 and fd(ReS) = 1.30 mdyn/Å.
    Notes: Bei der Umsetzung von [ReCl5I]2- mit (SCN)2 in Dichlormethan entstehen die Bindungsisomeren [ReCl5(NCS)]2- und [ReCl5(SCN)]2-, die durch Ionenaustauschchromatographie an Diethylaminoethyl-Cellulose getrennt werden. Die Röntgenstrukturanalyse an Einkristallen von (n-Bu4N)2[ReCl5(NCS)] (monoklin, Raumgruppe P21/n, a = 10,728(5), b= 11,572(5), c = 35,414(5), β = 91,896(5)°, Z = 4) und (n-Bu4N)2[ReCl5(SCN)] (monoklin, Raumgruppe P21/c, a = 15,447(5), b = 31,140(5), c = 19,459(5), β = 109,660(5)°, Z = 8) zeigt, daß die Thiocyanatgruppe unter dem Re—N—C-Winkel von 170,6° bzw. den Re—S—C-Winkeln von 104,4° und 106,3° gebunden ist. Unter Verwendung der röntgenographisch ermittelten Molekülparameter lassen sich die IR- und Raman-Spektren der beiden Bindungsisomeren mit Hilfe einer Normalkoordinatenanalyse zuordnen. Die Valenzkraftkonstanten betragen fd(ReN) = 1,72, und fd(ReS) = l,30 mdyn/Å.
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  • 63
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    Zeitschrift für anorganische Chemie 623 (1997), S. 200-204 
    ISSN: 0044-2313
    Keywords: Alkaline Earth ; Praseodym ; Iron Oxide ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Ba6Pr2Fe4O15, Ba5SrPr2Fe4O15 and Ba5CaPr2Fe4O15Ba6Pr2Fe4O15 (I), Ba5SrPr2Fe4O15 (II), and Ba5CaPr2Fe4O15 (III) have been prepared by high temperature CO2-LASER techniques. (I)-(III) crystallize isotypic to the Ba6Ln2Al4O15 type, space group C6v4-P63mc, (I): a = 11.808(2), c = 6.894(5), Z = 2. Typical features of the crystal structure are face shared MO6 octahedra (M = Ba or Ba/Sr, Ba/Ca) and a statistical distribution of Ba and Pr in a ratio of 1 : 2 within double capped trigonal prisms of oxygen. Fe shows tetrahedral as well as octahedral coordination by oxygen. Calculation of coulomb terms of lattice energy indicate the stabilization of Pr3+ beside Fe3+ by the Ba6Ln2Al4O15 type.
    Notes: Ba6Pr2Fe4O15 (I), Ba5SrPr2Fe4O15 (II) und Ba5CaPr2Fe4O15 (III) wurden mit Hochtemperatur-CO2-LASER-Technik dargestellt. (I)-(III) kristallisieren mit hexagonaler Symmetrie, Raumgruppe C6V4-P63mc, (I): a = 11.808(2), c = 7,036(4) Å; (II): a = 11.689(2), c = 6.954(2) Å; (III): a = 11.602(6), c = 6.894(5) Å, Z = 2. Charakteristische Eigenschaften dieser Kristallstruktur sind flächenverknüpfte MO6-Oktaeder (M = Ba oder Ba/Sr, Ba/Ca) und eine statistische Verteilung von Ba und Pr im Verhältnis 1 : 2 in einem zweifach überkappten trigonalen Sauerstoffprisma. Fe zeigt sowohl tetraedrische als auch oktaedrische Sauerstoffkoordination. Berechnungen der Coulomb-Terme zur Gitterenergie deuten an, daß durch den Ba6Ln2A4O15-Typ Pr3+ neben Fe3+ stabilisiert wird.
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  • 64
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    Zeitschrift für anorganische Chemie 623 (1997), S. 212-217 
    ISSN: 0044-2313
    Keywords: nitridosilicates ; network structures ; strontium ; barium ; ytterbium ; high-temperature synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Crystal Structure, and Properties of the Nitridosilicates SrYbSi4N7 and BaYbSi4N7Pure SrYbSi4N7 and BaYbSi4N7 were obtained by reaction of silicon diimide with metallic strontium/barium and ytterbium. The reactions have been carried out under nitrogen atmosphere in a high-frequency furnace at 1650°C. SrYbSi4N7 (P63mc, a = 598.80(3), c = 974.99(9) pm, Z = 2, R1 = 0.023, wR2 = 0.038) and BaYbSi4N7 (P63mc, a = 603.07(2), c = 981.98(4) pm, Z = 2, R1 = 0.021, wR2 = 0.048) are isotypic and contain M2+ ions (M = Sr, Ba), Yb3+ ions, as well as a three-dimensional covalent network structure of corner-sharing SiN4 tetrahedra. SrYbSi4N7 and BaYbSi4N7 are the first compounds with one central nitrogen connecting four silicon. These N[4] bridges significantly extend the spectrum of possible linkages in Si—N network structures.
    Notes: SrYbSi4N7 und BaYbSi4N7 wurden phasenrein durch Umsetzung von Siliciumdiimid mit den jeweiligen Metallen Strontium bzw. Barium und Ytterbium unter Stickstoffatmosphäre in einem Hochfrequenzofen bei 1650°C synthetisiert. SrYbSi4N7 (P63mc, a = 598,80(3), c = 974,99(9) pm, Z = 2, R1 = 0,023, wR2 = 0,038) und BaYbSi4N7 (P63mc, a = 603,07(2), c = 981,98(4) pm, Z = 2, R1 = 0,021, wR2 = 0,048) kristallisieren isotyp und sind aus M2+-Ionen (M = Sr bzw. Ba), Yb3+-Ionen sowie einer kovalenten dreidimensionalen Raumnetzstruktur eckenverknüpfter SiN4-Tetraeder aufgebaut. SrYbSi4N7 und BaYbSi4N7 sind die ersten Verbindungen, in denen ein zentrales Stickstoffatom an vier Siliciumatome kovalent gebunden ist. Diese N[4]-Brücken erweitern die Verknüpfungsmöglichkeiten in Si—N-Netzwerken erheblich.
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  • 65
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    Zeitschrift für anorganische Chemie 623 (1997), S. 231-238 
    ISSN: 0044-2313
    Keywords: Na-β″-alumina ; lanthanide ion exchange ; crystal structure ; ionic conductivity ; impedance spectroscopy ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Influence of Structural Chemistry on the Ionic Conductivity in Na+/La3+-β″-Alumina CrystalsThe influence of the crystal composition on the structure of Na+/La3+-β″-alumina crystals has been investigated by single crystal X-ray diffraction methods at room temperature. For an example, the structure determination of a nearly fully exchanged La3+-β″-alumina crystal with the composition Na0,03La0,47Mg0,60Al10,47O17 (degree of exchange ζ = 98%, related to Na+ content) is given (R3m, Z = 3, a = 562,7(3) pm, c = 3353,8(17) pm). The structural chemical results are connected with the ionic conductivity data of Na+/La3+-β″-Al2O3 crystals which have been determined by impedance spectroscopy. With growing La3+ content the conductivity σ decreases with increasing activation energy Ea. For crystals with a defined degree of exchange Ea decreases for lowered cation concentrations within the conduction planes.
    Notes: Anhand röntgenographischer Einkristalluntersuchungen bei Raumtemperatur wird der Einfluß der Kristallzusammensetzung auf die Struktur von Na+/La3+-β″-Al2O3-Kristallen ermittelt. Als explizites Beispiel ist die Strukturbestimmung eines nahezu vollausgetauschten La3+-β″-Al2O3-Kristalls der Zusammensetzung Na0,03La0,47Mg0,60Al10,47O17 (Austauschgrad ζ = 98%, bezogen auf den Na+-Gehalt) angegeben (R3m, Z = 3, a = 562,7(3) pm, c = 3353,8(17) pm). Die strukturchemischen Resultate werden mit impedanzspektroskopisch ermittelten Leitfähigkeitsdaten von Na+/La3+-β″-Al2O3-Kristallen in Zusammenhang gesetzt. Dabei fällt mit zunehmendem La3+-Einbau die Ionenleitfähigkeit σ, bei gleichzeitigem Anstieg der Aktivierungsenergie Ea, ab. In Na+/La3+-β″-Al2O3-Kristallen mit definiertem Austauschgrad ist ein Abfall von Ea bei kleineren Konzentrationen der Leitungsschichtionen zu beobachten.
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  • 66
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    Zeitschrift für anorganische Chemie 623 (1997), S. 243-249 
    ISSN: 0044-2313
    Keywords: Bismuth nickel subiodide ; intermetallic phase ; crystal structure ; chemical bonding ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Bi12Ni4I3: A Subiodide of the Intermetallic Phase Bi3NiBi12Ni4I3 is obtained from the elements at 710 K. X-ray investigations using a single crystal (space group Cmcm, a = 406.54(7), b = 1581.2(3), c = 3455.0(6) pm) show the structure to contain fragments of the intermetallic phase Bi3Ni. These fragments are chains consisting of face-sharing mono-capped trigonal prisms of bismuth atoms. Each prism is centered by a nickel atom. The chains form porous layers which are filled and separated by iodine atoms. The iodine atoms show high coordination numbers of eight and ten, respectively. The oxidation of Bi3Ni to Bi12Ni4I3 causes the interatomic distances within the chains to decrease while the distance between them is increased. Extended Hückel calculations demonstrate that the variation of interatomic distances is directly correlated to the bonding character of the energy levels that are emptied on introduction of iodine.
    Notes: Bi12Ni4I3 wird durch Umsetzung der Elemente bei 710 K erhalten. In der röntgenographisch an einem Einkristall bestimmten Struktur (Raumgruppe Cmcm, a = 406,54(7), b = 1581,2(3), c = 3455,0(6) pm) sind die wesentlichen Baueinheiten der intermetallischen Phase Bi3Ni konserviert. Dabei handelt es sich urn Stränge flächenverknüpfter, einfach überkappter, trigonaler Prismen aus Bismutatomen, welche jeweils ein Nickelatom umgeben. Die Prismenstränge bilden Schichten mit kanalartigen Hohlräumen. In den Kanälen sowie zwischen den Schichten sind Iodatome eingelagert. Die Iodatome weisen ungewöhnlich hohe Koordinationszahlen von acht bzw. zehn auf. Die partielle Oxidation von Bi3Ni zu Bi12Ni4I3 bewirkt eine Verkürzung der Abstände innerhalb der Prismenstränge und eine Verlängerung zwischen ihnen. Extended-Hückel-Rechnungen zeigen, daß die Variation der interatomaren Abstände direkt mit dem Bindungscharakter jener Zustände korreliert ist. welche durch den Einbau des Iods entleert werden.
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  • 67
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    Zeitschrift für anorganische Chemie 623 (1997), S. 259-263 
    ISSN: 0044-2313
    Keywords: Crystal structures ; iodoplumbate ; polynuclear complexes ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Crystal Structures of Polymeric Iodoplumbate Chains and NetsThe iodoplumbates (Me3N—C3H6—NMe3)3 [Pb3I9]2 (2) and (Me3N—C3H6—NMe3)2 [Pb3I10] (3) or (Me3N—C2H4—NMe3)2 [Pb3I10] (1), respectively, are formed in the reaction of PbI2 with NaI and (Me3N—C3H6—NMe3) (PF6)2 or (Me3N—C2H4—NMe3) (PF6)2 in DMF. The anions of 1 and 2 consist of Pb3I11 units sharing common I atoms to form infinite zigzagchains and nets. The polymeric anions in 3 contain chains of face- and edge-sharing PbI6 octahedra.(Me3N—C2H4—NMe3)2 [Pb3I10] (1): Space group P1 (No. 2), a = 950.66(6), b = 1341.2(1), c = 1899.7(2) pm, α = 103.646(8), β = 90.097(5), γ = 107.733(4)°, V = 2234.8(2) · 106 pm3; (Me3N—C3H6—NMe3)3 [Pb3I9]2 (2): Space group C2/c (No. 15), a = 2679.0(4), b = 950.3(2), c = 3090,0(3) pm, β = 90.84(1)°, V = 7866(2) · 106 pm3; (Me3N—C3H6—NMe3)2 [Pb3I10] (3): Space group C2/c (No. 15), a = 2290.5(4), b = 972.4(2), c = 2335.3(4) pm, β = 115.64(1)°, V = 9678(3) · 106 pm3.
    Notes: Die Iodoplumbate (Me3N—C2H4—NMe3)2[Pb3I10] (1) bzw. (Me3N—C3H6—NMe3)3[Pb3I9]2 (2) und (Me3N—C3H6—NMe3)2[Pb3I10] (3) bilden sich bei der Umsetzung von PbI2 mit NaI und (Me3N—C2H4—NMe3)(PF6)2 oder (Me3N—C3H6—NMe3)(PF6)2 in DMF. In 1 und 2 sind die Anionen aus Pb3I11-Einheiten aufgebaut, die über gemeinsame I-Atome zu polymeren Zickzackketten bzw. Netzen verknüpft sind. Die polymeren Anionen in 3 enhalten dagegen Ketten flächen- und kantenverknüpfter Pbl6-Oktaeder.(Me3N—C2H4—NMe3)2[Pb3I10] (1): Raumgruppe P1 (Nr. 2), a = 950,66(6), b = 1341,2(1), c = 1899,7(2) pm, α = 103,646(8), β = 90,097(5), γ = 107,733(4)°, V = 2234,8(2) ·106 pm3; (Me3N—C3H6—NMe3)3[Pb3I9]2 (2): Raumgruppe C2/c (Nr. 15), a = 2679,0(4), b = 950,3(2), c = 3090,0(3) pm, β = 90,84(1)°, V = 7866(2) · 106 pm3; (Me3N—C3H6—NMe3)2[Pb3I10] (3): Raumgruppe C2/c (Nr. 15), a = 2290,5(4), b = 972,4(2), c = 2335,3(4) pm, β = 115,64(1)°, V = 9678(3) · 106 pm3.
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  • 68
    ISSN: 0044-2313
    Keywords: Cyclopentadienyl nitrosyl molybdenum complexes ; α-aminocarboxylate ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Metal Complexes of Biologically Important Ligands. XC [1]. Chiral Cyclopentadienyl-Nitrosyl-Molybdenum Complexes of α-Amino Carboxylates: (η5-C5R5)(ON)(I)Mo(α-aminocarboxylate) (R = H, Me)The reactions of [(η5-C5H5)Mo(NO)I2]2 with glycinate, D-phenylglycinate, L-prolinate and L-azetidine-2-carboxylate give the chiral chelate complexes (η5-C5H5)(ON)(I)Mo(η-aminocarboxylate) as mixtures of isomers. The x-ray diffraction of a crystal of shows trans configuration of the amino acid and nitrosyl donors in a tetragonal pyramid.
    Notes: Die iodoverbrückten Komplexe [(η5-C5H5)Mo(NO)I2]2 setzen sich mit Glycinat, D-Phenylglycinat, L-Prolinat und L-Azetidin-2-carboxylat zu den chiralen Chelat-Komplexen (η5-C5H5)(ON)(I)Mo(α-Aminocarboxylat) um, die als Mischung von Isomeren entstehen. Die Röntgenstrukturanalyse eines Kristalls von zeigt die trans-Konfiguration der Amino- und Nitrosyl-Liganden in einer tetragonalen Pyramide.
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  • 69
    Electronic Resource
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    Zeitschrift für anorganische Chemie 623 (1997), S. 292-298 
    ISSN: 0044-2313
    Keywords: Iridium compound ; phthalocyaninate complex ; electrochemistry ; optical spectra ; vibrational spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: IrIII Phthalocyaninates: Synthesis and Properties of Di(halo)phthalocyaninato(1-)iridium(III) and Di(halo)phthalocyaninato(2-)iridate(III)Hexachloroiridate(IV) reacts with boiling phthalodinitrile yielding chloro(phthalodinitrile)phthalocyaninato(2-)iridium(III), which is reduced with boranate to di(phthalocyaninato(2-)iridium(II)). The last is oxidized by air forming deep blue di(hydroxo)phthalocyaninato(2-)iridate(III) in alkaline solution. Acidification with halo acids (HF—HI) yields blackgreen, slightly soluble di(halo)phthalocyaninato(2-)iridium(III)acid, from which in the presence of tetra(n-butyl)ammoniumhalide deepblue tetra(n-butyl)ammonium di(halo)phthalocyaninato(2-)iridate(III) is obtained. Oxidation with chlorine, bromine or dibenzoylperoxide yields brownish purple di(halo)phthalocyaninato(1-)iridium(III). Three quasi-reversible one electron transfer processes at ca. 0.77, -1.10 V and -1.51 V are observed in the cyclovoltammogram of the di(halo)-ate-complexes. These are assigned to the redox couples [Ir(X)2Pc2-]-/[Ir(X)2Pc-], [(IrPc2-)2]/2[IrPc2-]- and [IrPc3-]-/[IrPc3-]2-. The UV-VIS-NIR spectra of the di(halo)-complexes show typical π-π*-transitions of the Pc- (14130, 18850 cm-1) and Pc2- ligand (15670, 32500 cm-1). Internal vibrations of the Pc2- and Pc- ligand dominate the vibrational spectra above 500 cm-1 depending on the particular geometries of the different complex types. vas(Ir—X) is observed in the FIR spectrum at 495 (X = OH), 482 (F), ∼295 (Cl), ∼220 (Br) and 184 cm-1 (I). Only vs(Ir—Br) (181 cm-1) and vs(Ir—I) (138 cm-1) is selectively enhanced in the resonance Raman spectrum.
    Notes: Hexachloroiridat(IV) reagiert mit siedendem Phthalodinitril zu Chloro(phthalodinitril)phthalocyaninato(2-)iridium(III), welches mit Boranat zu Di(phthalocyaninato(2-)iridium(II)) reduziert wird. Letzteres löst sich im Alkalischen durch Luftoxydation als tiefblaues Di(hydroxo)phthalocyaninato(2-)iridat(III). Nach Ansäuern mit Halogenwasserstoffsäure (HF—HI) fällt schwarzgrüne Di(halogeno)phthalocyaninato(2-)iridium(III)säure aus. Diese reagiert mit dem jeweiligen Tetra(n-butyl)ammonium-halogenid zu tiefblauem, in vielen organischen Solventien löslichem Tetra(n-butyl)ammoniumdi(halogeno)phthalocy-aninatoiridat(III). Hieraus wird durch die Oxydation mit Chlor bzw. Brom oder Dibenzoylperoxid braunviolettes Di(halogeno)phthalocyaninato(1-)iridium(III) dargestellt. Im Zyklovoltammogramm der Di(halogeno)-at-Komplexe beobachtet man drei quasi-reversible Einelektronenprozesse bei ca. 0,77, -1,10 V und -1,51 V, die den Redoxpaaren [Ir(X)2Pc2-]-/[Ir(X)2Pc-], [(IrPc2-)2]/2[IrPc2-]- und [IrPc2-]-/ [IrPc3-]2- zugeordnet werden. Die UV-VIS-NIR-Spektren der Di(halogeno)-Komplexe zeigen jeweils die typischen π-π*-übergänge des Pc-- (14130, 18850 cm-1) und Pc2--Liganden (15670, 32500 cm-1). Gerüstschwingungen der Pc2-- und Pc--Liganden dominieren abhängig von der Komplexgeometrie oberhalb von 500 cm-1 die Schwingungsspektren; im FIR-Spektrum beobachtet man dagegen vas(Ir—X) bei 495 (X = OH), 482 (F), ∼295 (Cl), ∼220 (Br) und 184cm-1 (I). Im Resonanz-Raman-Spektrum wird nur vs(Ir—Br) (181 cm-1) und vs(Ir—I) (138 cm-1) selektiv angeregt.
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  • 70
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    Zeitschrift für anorganische Chemie 623 (1997), S. 316-323 
    ISSN: 0044-2313
    Keywords: Urocanic Acid ; Cobalt ; Zinc Complexes ; Crystal Structures ; IR and Raman Spectra ; Thermal Behavior ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Crystal Structure, Vibrational Spectra, and Thermal Behavior of the Cobalt(II) and Zinc(II) Complexes of Urocanic AcidThe crystal structures of [Co(Urocan)2(H2O)4] and [Zn(Urocan)2(H2O)4] (urocan = anion of 4-imidazoleacrylic acid = urocanic acid) have been solved by single-crystal X-ray diffractometry. They are isostructural and crystallize in the monoclinic space group P21/c with Z = 2. A general assignment of their vibrational (IR and Raman) spectra, compatible with the structural characteristics, is proposed. The thermal behavior of both complexes was investigated by means of TG and DTA methods.
    Notes: Die Kristallstrukturen von [Co(Urocan)2(H2O)4] und [Zn(Urocan)2(H2O)4] (Urocan = Anion der Imidazol-4-acrylsäure = Urocaninsäure) wurden röntgenographisch an Einkristallen bestimmt. Sie sind isostrukturell und kristallisieren in der monoklinen Raumgruppe P21/c mit Z = 2. Eine Zuordnung ihrer Schwingungsspektren (IR und Raman), die mit den strukturellen Eigenschaften im Einklang steht, wird vorgeschlagen. Das thermische Verhalten beider Komplexe wurde an Hand von TG- und DTA-Messungen untersucht.
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  • 71
    ISSN: 0044-2313
    Keywords: Bis(phenoxyalkyl)sulfane podands ; silver(I) and mercury(II) complexes ; liquid-liquid extraction ; molecular modeling ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Complex Formation of Novel Bis(phenoxyalkyl)sulfane Podands with AgI and HgIINovel bis(phenoxyalkyl)sulfane podands were synthesized and characterized in view of their complexing properties toward AgI and HgII by liquid-liquid extraction investigations using the two-phase system metal salt(AgNO3, HgCl2)-picric acid-H2O/podand-chloroform. A pronounced structure influence on the extraction properties has been observed in case of AgI, whereas generally the complex formation tendency toward HgII is limited. Bis[(5-hydroxy-3-oxapentyloxy)-3-phenoxy-prop-2-yl]sulfane 4c gives the highest extractabilities for AgI. Molecular modeling of the podands and their AgI and HgII complexes shows significant differences of the complex structures and indicates therewith the reasons of the different complexing properties.
    Notes: Neue Podanden vom Bis(phenoxyalkyl)sulfan-Typ wurden synthetisiert und hinsichtlich ihrer Komplexbildungseigenschaften gegenüber AgI und HgII durch Flüssig-Flüssig-Extraktionsuntersuchungen im Zweiphasensystem Metallsalz(AgNO3, HgCl2)-Pikrinsäure-H2O/Podand-Chloroform charakterisiert. Für AgI wurde dabei ein ausgeprägter Struktureinfluß auf die Extraktionseigenschaften beobachtet, während für HgII die Fähigkeit zur Komplexbildung nur schwach ausgebildet int. Bei AgI konnten die höchsten Extraktionsausbeuten mit dem Bis[(5-hydroxy-3-oxa-pentyloxy)-3-phenoxy-prop-2-yl]sulfan 4c erzielt werden. Molecular Modeling-Rechnungen an den Podanden sowie ihren AgI- und HgII-Komplexen zeigen signifikante Unterschiede in den Komplexstrukturen und weisen damit auf Ursachen der Differenzierten Komplexbildungseigenschaften hin.
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  • 72
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    Zeitschrift für anorganische Chemie 623 (1997), S. 347-350 
    ISSN: 0044-2313
    Keywords: 1-Monothiocyanato-nonahydro-closo-decaborate(2-) ; 1,10-Dithiocyanato-octahydro-closo-decaborate(2-) ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Crystal Structures of (PPh4)2[1-(SCN)B10H9] and (AsPh4)2[1,10-(SCN)2B10H8]By reaction of [B10H10]2- with (SCN)2 in dichloromethane mixtures of thiocyanato-hydro-closo-decaborates are formed. The crystal structures of (PPh4)2[1-(SCN)B10H9] (monoclinic, space group P 21/a, a = 20.245(2), b = 10.434(9), c = 22.235(3) Å, β = 90.951(10)°, Z = 4) and (AsPh4)2[1,10-(SCN)2B10H8] (triclinic, space group PP1, α = 10.598(2), b = 13.057(3), c = 19.902(3) Å, α = 104.37(2), β = 91.725(11), γ = 110.35(2)°, Z = 2) reveal for both compounds the bonding of the SCN substituents via the S atom.
    Notes: Bei der Umsetzung von [B10H10]2- mit (SCN)2 in Dichlormethan entstehen Gemische aus Thiocya nato-hydro-closo-decaboraten. Die Röntgenstrukturanalyse an (PPh4)2[l-(SCN)B10H9] (monoklin, Raumgruppe P21/a, a = 20,245(2), b = 10,434(9), c = 22,235(3) Å, β = 90,951(10)°, Z = 4) und (AsPh4)2[1,10-(SCN)2B10H8] (triklin, Raumgruppe P1, a = 10,598(2), b = 13.057(3), c = 19,902(3) Å, α = 104,37(2), β =91,725(11), γ =110,35(2)°, Z = 2) beweist in beiden Fällen die Bindung der SCN-Substituenten über das S-Atom.
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  • 73
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    Zeitschrift für anorganische Chemie 623 (1997), S. 362-368 
    ISSN: 0044-2313
    Keywords: Aluminium/platinum alloys ; crystal structure ; phase transitions ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Structure of Platinum-rich Aluminium/Platinum AlloysPlatinum-rich aluminium/platinum alloys have been synthesised via a coupled reaction between aluminium oxide and platinum in a stream of hydrogen at temperatures in the region of 1200°C. The phase richest in aluminium that was prepared was the alloy Al1.16Pt2.84 which crystallises in the AuCu3 structure type. In accordance with the composition, the platinum sites are statistically occupied to a slight extent by aluminium atoms. In a phase somewhat poorer in aluminium (Al1.05Pt2.95), the edge-sharing octahedra consisting almost exclusively of platinum atoms are twisted with respect to each other. The severity of the limited tetragonal distortion which results increases with further decrease in the aluminium content in the phase. A two phase region exists between the limiting composition of this phase and that of the aluminium-poor Pt/Al mixed crystal possessing a statistical atom distribution.By heating the alloys with the slight tetragonal distortion, a second order phase transition into the cubic phase occurs whilst the alloys with a stronger tetragonal distortion undergo a corresponding phase transition which is first order. This result conforms with the idea that, in the former case, the distortion of the platinum octahedra is progressively relieved while in the second case this event results discontinously. Consequently, both the tetragonal and the cubic phase are observed simultaneously in a distinct temperature region.
    Notes: Über eine gekoppelte Reaktion konnten aus Aluminiumoxid und Platin im Wasserstoffstrom bei Temperaturen um 1200°C platinreiche Aluminium-Platin-Legierungen synthetisiert werden.Als aluminiumreichste Phase wurde die im AuCu3-Typ kristallisierende Legierung- Al1,16Pt2,84 erhalten. Entsprechend der Zusammensetzung sind Platinatomlagen zu einem geringen Anteil statistisch durch Aluminiumatome belegt. In einer etwas aluminiumärmeren Phase (Al1,05Pt2,95) sind die fast ausschließlich durch Platinatome gebildeten eckenverknüpften Oktaeder gegeneinander verdreht. Die dadurch be dingte tetragonale Verzerrung nimmt mit weiter sinkendem Aluminiumgehali zu. Zwischen der Grenzzusammensetzung dieser Phase und einem aluminiumarmen Pt-Al-Mischkristall mit statistischer Atomverteilung liegt ein Zweiphasen gebiet.Beim Aufheizen gehen Legierungen mit geringer tetragonaler Verzerrung in einem Reaktionsablauf zweiter Ordnung in die kubische Phase über, bei Legierungen mit stärkerer tetragonaler Verzerrung verläuft eine entsprechende Phasenumwandlung nach der ersten Ordnung ab. Dieses Verhalten entspricht der Vorstellung, daß im ersten Fall die Verdrehung der Platinoktaeder kontinuierlich mit steigender Temperatur aufgehoben wird, wogegen im zweiten Fall dieser Vorgang diskontinuierlich erfolgt und deshalb in einem gewissen Temperaturbereich die tetragonale und die kubische Phase nebeneinander beobachtet werden.
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  • 74
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    Zeitschrift für anorganische Chemie 623 (1997) 
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 75
    ISSN: 0044-2313
    Keywords: Lithium ; Rare Earth Halides ; Crystal Structure ; Ionic Conductivity ; NMR Spectroscopy ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ternary Halides of the A3MX6Type. VII. The Bromides Li3MBr6 (M=Sm—Lu, Y): Synthesis, Crystal Structure, and Ionic MobilityThe bromides Li3MBr6 (M=Sm—Lu, Y) are obtained from the binary components LiBr and MBr3. They crystallize with a substitution/addition variant of the AlCl3- type of structure as was established from single crystal X-ray diffraction data for Li3ErBr6 (monoclinic, C2/m, Z = 2, a = 689.0(3), b = 1191.6(9), c = 684.2(6) pm, β = 109.77(6)°) and by powder X-ray diffraction for the remaining bromides. They are isotypic with Na3GdI6 and Li3ScCl6, respectively. Impedance spectroscopy and 7Li-NMR spectroscopy show that the lithium ions are highly mobile.
    Notes: Die Bromide Li3MBr6 (M=Sm—Lu, Y) erhält man durch Umsetzung der binären Komponenten LiBr und MBr3. Sie kristallisieren in einer Substitutions-Additions-Varianten des AlCl3-Typs, was anhand von röntgenographischen Untersuchungen an einem Einkristall von Li3ErBr6 (monoklin, C2/m, Z = 2, a = 689,0(3); b = 1191,6(9); c = 684,2(6) pm, β = 109,77(6)°) sowie an Pulverproben der übrigen Bromide nachgewiesen wurde. Sie sind isotyp mit Na3GdI6 bzw. Li3ScCl6. Impedanzmessungen und 7Li-NMR-Messungen an Pulverproben zeigen eine hohe Mobilität der Li+-Ionen.
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  • 76
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1361-1366 
    ISSN: 0044-2313
    Keywords: Nickel stannide system ; chemical vapor transport ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Chemical Vapor Transport of Intermetallic Systems. 5. Chemical Transport of Ni3Sn and Ni3Sn2The congruent melting intermetallic compounds. Ni3Sn and Ni3Sn2 can be prepared by CVT-methods using Iodine as transport agent. Thermodynamic calculations allow to understand why Ni3Sn and Ni3Sn2 but not Ni3Sn4 can be prepared by this manner. Some general rules concerning CVT of intermetallics are given.
    Notes: Die beiden im System Ni/Sn auftretenden dystektischen Phasen Ni3Sn und Ni3Sn2 sind mit Iod als Transportmittel im Temperaturgefälle von 900 → 700°C mit Hilfe chemischer Transportreaktionen erhältlich. Thermodynamische Überlegungen lassen qualitativ verstehen, warum Ni3Sn und Ni3Sn2 nicht aber Ni3Sn4 mit Iod transportierbar sind. Am Beispiel des Systems Ni/Sn werden allgemeine Prinzipien zum Transport intermetallischer Phasen herausgearbeitet.
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    Zeitschrift für anorganische Chemie 623 (1997), S. 1375-1379 
    ISSN: 0044-2313
    Keywords: Tellurium Nitride Chloride ; Synthesis ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Crystal Structure of the Ionic Tellurium Nitride Chloride[Te3N2Cl5(SbCl5)]+SbCl6-The title compound has been prepared by the reaction of Te2NCl5 with antimony pentachloride in CH2Cl2 suspension. It is characterized by IR spectroscopy and by a crystal structure determination. Space group P21/c, Z = 4, lattice dimensions at -70°C: a = 1535.6, b = 1259.5, c = 1572.4 pm, β = 109.30°, R = 0.031. The compound forms an ionic pair with the central group of a (TeNCl)2 molecule in which the tellurium atoms are linked by the nitrogen atoms to give a planar Te2N2 four-membered ring. One of the nitrogen atoms is coordinated by a TeCl3+ unit, the other one by an antimony pentachloride molecule. According to the IR spectra a structure like [Te2N2Cl2(TeCl4)2] is proposed for Te2NCl5.
    Notes: Die Titelverbindung wird durch Reaktion von Te2NCl5 mit Antimonpentachlorid in Dichlormethan hergestellt und durch das IR-Spektrum und eine Kristallstrukturanalyse charakterisiert. Raumgruppe P21/c, Z = 4, Gitterkonstanten bei -70°C: a = 1535,6; b = 1259,5; c = 1572,4 pm, β = 109,30°; R = 0,031. Die Verbindung bildet ein Ionenpaar, dessen Kation als zentrales Bauelement ein (TeNCl)2-Molekül enthält, in dem die Telluratome mit den Stickstoffatomen zu einem planaren Te2N2-Vierring verknüpft sind. Eines der N-Atome ist mit einem TeCl3+-Ion, das andere mit einem SbCl5-Molekül koordiniert. Aus dem Vergleich der IR-Spektren wird für Te2NCl5 eine Struktur gemäß [Te2N2Cl2(TeCl4)2] vorgeschlagen.
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  • 78
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    Zeitschrift für anorganische Chemie 623 (1997), S. 531-538 
    ISSN: 0044-2313
    Keywords: Gallium ; aminogallanes ; crystal structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Chemistry of Gallium. 10. N-Trimethylsilyl Substituted AminogallanesThe synthesis of the monomeric mono(amino)gallanes 9, 10 is achieved by reaction of dialkylgallium chlorides R2GaCl (R = Me, Et) with lithium amides LiN(SiMe3)R′ [R′ = tBu, 2,6-iPr2C6H3 (= dipp)]. Combination of gallium(III)chloride with LiN(SiMe3)dipp results in the formation of the bis(amino)gallium chloride dipp(SiMe3)NGa(Cl)Ndipp(SiMe2)N(SiMe3)dipp 12. Oxidation of 9 affords the aminoethoxygallane [dippN(SiMe3)Ga(Et)μ-OEt]2 13, the structure of which is compared to that of the dialkylalkoxygallane 14.
    Notes: Die Darstellung der monomeren Mono(amino)gallane 9, 10 gelingt durch Umsetzung von Dialkylgalliumchloriden R2GaCl (R = Me, Et) mit den Lithiumamiden LiN(SiMe3)R′ [R′ = tBu, 2,6-iPr2C6H3 ( = dipp)]. Aus Gallium(III)chlorid und LiN(SiMe3)dipp entsteht das Bis(amino)galliumchlorid dipp(SiMe3)NGa(Cl)Ndipp(SiMe2)N(SiMe3)dipp 12. Die Oxidation von 9 ergibt das Aminoethoxygallan [dipp(SiMe3)NGa(Et)μ-OEt]2 13, dessen Struktur mit der des Alkoxygallans 14 verglichen wird.
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  • 79
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 515-523 
    ISSN: 0044-2313
    Keywords: Octa-μ3-chloro-hexaisocyanato-octahedro-hexamolybdate(2-) ; Octa-μ3-bromo-hexaisocyanato-octahedro-hexamolybdate(2-) ; Octa-μ3-chloro-hexaisoselenocyanato-octahedro-hexamolybdate(2-) ; Octa-μ3-bromo-hexaisoselenocyanato-octahedro-hexamolybdate(2-) ; Synthesis, Crystal Structure ; Vibrational Spectra ; Normal Coordinate Analysis ; Force Constants ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Crystal Structures, Vibrational Spectra, and Normal Coordinate Analysis of (TBA)2[(Mo6X8i)Y6a]; Xi = Cl, Br; Ya = NCO, NCSeBy treatment of [(Mo6X8i)I6a]2-, Xi = Cl, Br with AgNCO in acetone the hexaisocyanato derivates [(Mo6Cl8i)(NCO)6a]2- and [(Mo6Br8i)(NCO)6a]2- are formed, whereas the reaction with AgNO3 and KNCSe yields [(Mo6Cl8i)(NCSe)6a]2- and [(Mo6Br8i)(NCSe)6a]2-. The X-ray structure determinations on single crystals of (TBA)2[(Mo6Cl8i) (NCO)6a] (1) (triclinic, space group P1, a = 12.006(5), b = 12.084(5), c = 12.143(5) Å, α = 61.974(5)°, β = 75.975(5)°, γ = 76.527(5)°, Z = 1), (TBA)2[(Mo6Br8i) (NCO)6a] (2) (triclinic, space group P1, a = 11.880(5), b = 11.972(5), c = 12.107(5) Å, α = 78.021(5)°, β = 78.320(5)°, γ = 62.660(5)°, Z = 1), (TBA)2[(Mo6Cl8i) (NCSe)6a] · 2 Et2O (3) (monoclinic, space group P21/n, a = 11.30(2), b = 16.472(4), c = 20.134(3) Å, β = 95.43(3)°, Z = 2) and (TBA)2[(Mo6Br8i) (NCSe)6a] · 2 Me2CO (4) (triclinic, space group P1, a = 11.014(2), b = 12.72(2), c = 13.323(1) Å, α = 78.48(2)°, β = 81.92(1)°, γ = 83.11(4)°, Z = 1) reveal that the cyanate and selenocyanate groups are coordinated via the N atoms. The (MoNC) angles are 160.3° (1), 168.1° and 153.8-155.5° (2), 166.1° and 172.6° (3), 172.9° and 147.1-165.1° (4), indicating apical and equatorial groups of ligands in (2), (3), (4). Using the molecular parameters of the X-ray determinations the low temperature (10 K) IR and Raman spectra of the (TBA) cluster salts are assigned by normal coordinate analyses based on a modified valence force field. The (MoN) valence force constants are 2.44 (1), 2.45 (2), 2.02 (3), 1.92 mdyne/ Å (4).
    Notes: Bei der Umsetzung von [(Mo6X8i)I6a]2-; Xi = Cl, Br, mit AgNCO in Aceton entstehen die Hexaisocyanato-Derivate [(Mo6Cl8i)(NCO)6a]2- und [(Mo6Br8i)(NCO)6a]2-, mit AgNO3 und anschließender Zugabe von KNCSe die Hexaisoselenocyanate [(Mo6Cl8i)(NCSe)6a]2- und [(Mo6Br8i)(NCSe)6a]2-. Die Röntgenstrukturanalysen an Einkristallen von (TBA)2[(Mo6Cl8i)(NCO)6a](1) (triklin, Raumgruppe P1, a = 12,006(5), b = 12,084(5), c = 12,143(5) Å, α = 61,974(5)°, β = 75,975(5)°, γ = 76,527(5)°, Z = 1), (TBA)2[(Mo6Br8i)(NCO)6a](2) (triklin, Raumgruppe P1, a = 11,880(5), b = 11,972(5), c = 12,107(5) Å, α = 78,021(5)°, β = 78,320(5)°, γ = 62,660(5)°, Z = 1). (TBA)2[(Mo6Cl8i)(NCSe)6a] · 2Et2O (3) (monoklin, Raumgruppe P21/n, a = 11,30(2), b = 16,472(4), c = 20,134(3) Å, β = 95,43(3)°, Z = 2) und (TBA)2[(Mo6Br8i)(NCSe)6a] · 2Me2CO (4) (triklin, Raumgruppe P1, a = 11,014(2), b = 12,72(2), c = 13,323(1) Å, α = 78,48(2)°, β = 81,92(1)°, γ = 83,11(4)°, Z = 1) zeigen, daß über N gebundene Cyanat- und Selenocyanat-Gruppen vorliegen. Die (MoNC)-Bindungswinkel betragen 160,3° (1), 153,8-155,5° und 168,1° (2), 166,1° und 172,6° (3) sowie 172,9° und 147,1-165,1° (4), was für (2), (3) und (4) auf die Ausbildung apikaler und äquatorialer Ligandengruppen hinweist. Unter Verwendung der röntgenographisch ermittelten Molekülparameter werden die bei 10 K registrierten IR- und Raman-Spektren der (TBA)-Clustersalze durch Normalkoordinatenanalysen auf der Basis eines modifizierten Valenzkraftfeldes zugeordnet. Die (MoN)-Valenzkraftkonstanten betragen 2,44 (1), 2,45 (2), 2,02 (3) und 1,92 mdyn/ Å (4).
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  • 80
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1441-1446 
    ISSN: 0044-2313
    Keywords: Disilvermetastannate ; synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Ag2SnO3, the First Silver StannateFor the first time, crystals of red Ag2SnO3 have been obtained by solid state reaction of freshly prepared K2Sn(OH)6 and Ag2O at 430°C while applying an oxygen pressure of 350 bar. Ag2SnO3 shows a one dimensional incommensurate superstructure with a′ = 33.1 Å. Here we report on the basic structure of Ag2SnO3. According to the results of X-ray crystal structure determination the basic structure of Ag2SnO3 may be described in P6322 (a = 5.6230(4) Å, c = 12.6694(14) Å, Z = 4, 968 independent reflections, R1 = 5.6%, wR2 = 12.5%). Within the layered “SnO3” partial structure two third of the octahedral voids are occupied by tin. Those SnO3 layers are connected to each other by almost linearly coordinated silver atoms. Additionally, silver occupies the free octahedral voids within the SnO3 sheets. As expressed by the formula Ag[Ag1/3Sn2/3]O2 the structure may be described as a super structure of Delafossite CuFeO2.
    Notes: Rotes Ag2SnO3 wurde erstmals durch Festkörperreaktion von Ag2O und frisch bereitetem K2Sn(OH)6-Gel bei 430°C unter einem ständigen Sauerstoffdruck von 350 bar erhalten. Ag2SnO3 zeigt eine eindimensionale inkommensurable Überstruktur entlang [100] mit a′ = 33,1 Å. Wir berichten hier über die Basisstruktur von Ag2SnO3. Nach den Ergebnissen der Röntgenstrukturanalyse läßt sich die Basisstruktur von Ag2SnO3 in der Raumgruppe P6322 beschreiben (a = 5,6230(4) Å, c = 12,6694(14) Å, Z = 4, 968 symmetrieunabhängige Reflexe, R1 = 5.6%, wR2 = 12,5%). Die, SnO3-Teilstruktur besteht aus Sauerstoffdoppelschichten, innerhalb derer 2/3 der Oktaederlücken von Zinn besetzt sind. Die Schichten sind über nahezu linear koordiniertes Silber verknüpft, zusätzlich ist Silber in freie Oktaederlükken der Sn/O-Schichtpakete eingelagert. Die Struktur von Ag2SnO3 läßt sich als Überstrukturvariante der Delafossitstruktur mit Ag[Ag1/3Sn2/3]O2 beschreiben.
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  • 81
    ISSN: 0044-2313
    Keywords: Rare-Earth Complexes ; Syntheses ; Crystal Structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Syntheses and Crystal Structures of the Rare-Earth Complexes [LaI2(THF)5]+I3-, [SmCl3(THF)4], [ErCl2(THF)5]+ [ErCl4(THF)2]-, [ErCl3(DME)2], and [Na(18-Crown-6)(THF)2]+[YbBr4(THF)2]-[LaI2(THF)5]+I3- (1) is obtained as red crystals from lanthanum powder and 1,2-diiodoethane in THF on exposure to light. Space group Pbcn, Z = 4, lattice dimensions at -83°C: a = 1264.9, b = 2218.9, c = 1199.1 pm, R = 0.031. The lanthanum atom of the cation of 1 is coordinated with iodine atoms in the axial positions in a pentagonal-bipyramidal way.[SmCl3(THF)4] (2) originates as colourless crystals on heating SmCl3 with excess THF in the presence of Me3SiNPEt3. Space group P21/c, Z = 8, lattice dimensions at -50°C: a = 3092.7, b = 826.2, c = 1758.3 pm, β = 93.85°, R = 0.054. Just like the known sample that crystallizes within the space group F2dd, 2 forms monomeric molecules in which the samarium atom is coordinated with two chlorine atoms in the axial positions in a distorted pentagonal-bipyramidal way.[ErCl2(THF)5]+[ErCl4(THF)2]- (3). Pale pink single crystals of 3 were prepared according to the described method by reaction of erbium powder with trimethylchlorosilane and methanol in THF. Space group C2/c, Z = 4, lattice dimensions at -50°C: a = 1246.3, b = 1145.7, c = 2726.0 pm, β = 91.293°, R = 0.036. The erbium atom of the cation of 3 has a pentagonal-bipyramidal coordination with the chlorine atoms in the axial positions. Within the anion the THF molecules are in trans-arrangement of the octahedrally coordinated erbium atom.[ErC13(DME)2] (4) originates as pink single crystals from 3 with excess boiling 1,2-dimethoxyethane. Space group P21/c, Z = 4, lattice dimensions at -50°C: a = 1137.2, b = 886.5, c = 1561.1 pm, β = 104.746°, R = 0.032. 4 forms monomeric molecules in which the erbium atom has a pentagonal-bipyramidal surrounding with two chlorine atoms in the axial positions.[Na(18-Krone-6)(THF)2]+ [YbBr4(THF)2]- (5) is formed as by-product by the reaction of YbBr3 with NaN(SiMe3)2 in THF in the presence-of 18-crown-6 forming colourless crystals. Space group P1, Z = 1, lattice dimensions at -70°C: a = 934.6, b = 988.9, c = 1208.0 pm, α = 73.82°, β = 72.98°, γ = 76.89°, R = 0.029. 5 contains isolated [YbBr4(THF)2]-ions, in which the THF molecules are arranged in trans-position.
    Notes: [LaI2(THF)5]+I3- (1) wird aus Lanthanpulver und 1,2-Diiodethan in THF unter Lichteinwirkung als rote Kristalle erhalten. Raumgruppe Pbcn, Z = 4, Gitterkonstanten bei -83°C: a = 1264,9; b = 2218,9; c = 1199,1 pm; R = 0,031. Das Lanthanatom des Kations von 1 ist pentagonal-bipyramidal koordiniert mit den Iodatomen in den Axialpositionen.[SmCl3(THF)4] (2) entsteht beim Erhitzen von SmCl3 mit überschüssigem THF in Gegenwart von Me3SiNPEt3 als farblose Einkristalle. Raumgruppe P21/c, Z = 8, Gitterkonstanten bei -50°C: a = 3092,7; b = 826,2; c = 1758,3 pm; β = 93,85°; R = 0,054. 2 bildet wie das bereits bekannte, in der Raumgruppe F2dd kristallisierende Präparat, monomere Moleküle, in denen das Samariumatom verzerrt pentagonal-bipyramidal koordiniert ist mit zwei Chloratomen in den Axialpositionen.[ErCl2(THF)5]+ [ErCl4(THF)2]- (3). Blaßrosa Einkristalle von 3 erhielten wir nach der literaturbekannten Methode durch Reaktion von Erbiumpulver mit Trimethylchlorsilan und Methanol in THF. Raumgruppe C2/c, Z = 4, Gitterkonstanten bei -50°C: a = 1246,3; b = 1145,7; c = 2726,0 pm; β = 91,293°; R = 0,036. Das Erbiumatom des Kations von 3 hat pentagonal-bipyramidale Koordination mit den Chloratomen in den Axialpositionen, im Anion befinden sich die THF-Moleküle in der trans-Anordnung des oktaedrisch koordinierten Erbiumatoms.[ErCl3(DME)2] (4) entsteht als rosa Einkristalle aus 3 mit überschüssigem, siedendem 1,2-Dimethoxyethan. Raumgruppe P21/c, Z = 4, Gitterkonstanten bei -50°C: a = 1137,2; b = 886,5; c = 1561,1 pm; β = 104,746°; R = 0,032. 4 bildet monomere Moleküle, in denen das Erbiumatom verzerrt pentagonal-bipyramidale Umgebung hat mit zwei Chloratomen in den Axialpositionen.[Na(18-Krone-6)(THF)2]+ [YbBr4(THF)2]- (5) entsteht als Begleitprodukt bei der Umsetzung von YbBr3 mit NaN(SiMe3)2 in THF in Gegenwart von 18-Krone-6 als farblose Kristalle. Raumgruppe P1, Z = 1, Gitterkonstanten bei -70°C: a = 934,6; b = 988,9; c = 1208,0 pm; α = 73,82°; β = 72,98°; γ = 76,89°; R = 0,029. 5 enthält isolierte [YbBr4(THF)2]--Ionen, in denen die THF-Moleküle in trans-Stellung angeordnet sind.
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  • 82
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 583-586 
    ISSN: 0044-2313
    Keywords: Rhodium ; chalkogenide halide ; chemical transport ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: RhTeCl - the First Chalcogenide Halide of a Platinum Metal with Layer StructureBlack, platelet like crystals of RhTeCl were obtained by chemical transport reaction. The crystal structure of this new chalkogenide halide of a platinum metal was determined at room temperature by single crystal X-ray diffraction on an “Imaging-Plate” -diffractometer. In contradiction to other known chalkogenide halides of platinum metals RhTeCl crystallizes in a layer structure which is derivable from the CdI2-structure type and which can be refined in the monoclinic spacegroup Cm with the lattice constants a = 1298.81(24), b = 364.05(4), c = 665.28(13) pm, β = 118.76(2)°.
    Notes: Durch chemischen Transport konnten schwarze, plättchenförmige Einkristalle von RhTeCl erhalten werden. Die Kristallstruktur dieses bisher unbekannten Chalkogenidhalogenids eines Platinmetalls wurde röntgenographisch bei Raumtemperatur an einem Einkristall mittels IPDS-Diffraktometerdaten bestimmt. RhTeCl besitzt im Gegensatz zu anderen bekannten Verbindungen dieser Substanzklasse eine schichtartige Kristallstruktur, die sich vom CdI2-Strukturtyp ableiten und mit den Gitterkonstanten a = 1298,81(24), b = 364,05(4), c = 665,28(13) pm, β = 118,76(2)° in der monoklinen Raumgruppe Cm verfeinern läßt.
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  • 83
    ISSN: 0044-2313
    Keywords: Platinum complex ; crown ether ; Raman and IR data ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthese und Charakterisierung von cis- und trans-Tetrachlorobis(pyridin)platin(IV)[Na(15-cr-5)]2[PtCl6] · 2 H2O reagiert mit Pyridin in Wasser als Lösungsmittel zu cis-[PtCl4(py)2] (1) und in MeCN, DMF sowie in CH2Cl2 zu trans-[PtCl4(py)2] (2). Die Substitutionsreaktion wird durch Bestrahlung mit sichtbarem Licht beschleunigt. Sowohl gelöst in DMSO, DMF und MeCN als auch bei 503 K im festen Zustand isomerisiert 1 zu 2.1 und 2 sind umfassend IR- und ramanspektroskopisch charakterisiert worden. Die Molekülstruktur des trans-Isomeren 2 wurde auch durch Röntgeneinkristallstrukturunterschung ermittelt (monoklin, C2/m, a = 14.143(5), b = 7.171(3), c = 7.199(3) Å, β = 116.42(4)°, Z = 2, R1 = 0.0331, wR2 = 0.0727). 2 weist angenähert D2h Symmetrie auf, wobei die beiden trans-ständigen Pyridinliganden in einer Ebene liegen. Nach quantenchemischen Berechnungen ist 2 (D2h-Symmetrie) um 48.28 kJ/mol stabiler als 1 (C2v-Symmetrie).
    Notes: [Na(15-cr-5)]2[PtCl6] · 2 H2O reacts with pyridine in water as solvent to give cis-[PtCl4(py)2] (1) and in MeCN, DMF or in CH2Cl2 to give trans-[PtCl4(py)2] (2). The substitution reaction can be accelerated by irradiation with visible light. 1 isomerizes to give 2 in DMSO, DMF and MeCN as well as in solid state at 503 K.1 and 2 were thoroughly characterized IR and Raman spectroscopically. The molecular structure of the trans isomer 2 was also established by X-ray structure analysis (monoclinic, C2/m, a = 14.143(5), b = 7.171(3), c = 7.199(3) Å, β = 116.42(4)°, Z = 2, R1 = 0.0331, wR2 = 0.0727). 2 has nearly D2h symmetry with two trans standing pyridine ligands lying in a plane. According to quantum chemical calculations, 2 (D2h symmetry) is more stable (48.28 kJ/mol) than 1 (C2v symmetry).
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  • 84
    ISSN: 0044-2313
    Keywords: Tetramethylammoniurn bistrifluoromethylnitrate ; tetramethylammonium trifluoromethylbistrifluoromethylnitroxyliodate(I) ; bistrifluorometylnitroxyde ; vibrational spectra ; 19F, 13C NMR ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Preparation of Tetramethylammonium Trifluoromethylbistritluoromethylnitroxyliodate(I) (CH3)4N+(CF3)2NOICF3- and the Reaction of Tetramethylammonium Bistrifluoromethylnitrate (CH3)4N+(CF3)2NO- with Cl2 and ClONO2The preparation of (CF3)2NO- as tetramethylammoniumsalt and its addition reaction with CF3I are described. The formed Tetramethylammonium trifluoromethylbistrifluoromethylnitroxyliodate(I) (CH3)4N+(CF3)2NOICF3 is characterized by its spectra and the reaction with CF3OCl.In addition we present our approach to the preparation of (CF3)2NOCl by the reaction of (CH3)4N+(CF3)2NO- with Cl2 and ClONO2The thermolabile compounds have been characterized by i.r., Raman, 19F and 13C NMR spectra.
    Notes: Es wird über die Darstellung von (CF3)2NO- als Tetramethylammoniumsalz und seiner Additionsreaktion mit CF3I berichtet. Das auf diesem Wege dargestellte Tetramethylammonium-Trifluormethylbistrifluormethylnitroxyliodat(I) (CH3)4N+(CF3)2NOICF3- wird spektroskopisch und durch die Reaktion mit CF3OCI charaklerisiert.Weiterhin werden Versuche zur Darstellung von (CF3)2NOC1 durch die Reaktion von (CH3)4N+(CF3)2NO mit Cl2 und ClONO2 vorgestellt.Die zum Teil thermolabilen Verbindungen werden durch IR-, Raman- sowie Multikern-NMR-Spektroskopie charakterisiert.
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  • 85
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 1483-1488 
    ISSN: 0044-2313
    Keywords: Nonasodium bis(hexahydroxogallate) trihydroxide hexahydrate ; decasodium bis(hexahydroxogallate) tetrahydroxide ; disodium tetrahydroxogallate chloride ; crystal structure ; 71Ga MAS NMR ; 23Na MAS NMR ; DTA, DTG, guinier lenné technique ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: About Crystalline Sodium HydroxogallatesTwo crystalline sodium hydroxogallates 4,5 Na2O · Ga2O3 · 13,5 H2O (I) and 5 Na2O · Ga2O3 · 8 H2O (II), as well as a crystalline phase of the composition Na2O · Ga2O3 · 4 H2O · 2 NaCl (III) are described.
    Notes: Es werden zwei kristalline Natriumhydroxogallate 4,5 Na2O · Ga2O3 · 13,5 H2O (I) und 5 Na2O · Ga2O3 · 8 H2O (II) sowie eine kristalline Phase der Zusammensetzung Na2O · Ga2O3 · 4 H2O · 2 NaCl (III) beschrieben.(I) kristallisiert aus Natriumgallatlösungen eines breiten Konzentrationsfeldes und hat nach Einkristallröntgenstrukturanalyse [1] eine dreidimensional vernetzte Struktur aus monomeren [Ga(OH)6]3--Anionen, die über NaO6-Koordinationspolyeder untereinander verbunden sind; daneben sind Kristallwasser und weitere Hydroxidionen enthalten.Damit ist (I) als Nonanatrium-bis(hexahydroxogallat)-trihydroxid-hexahydrat (Na9[Ga(OH)6]2(OH)3 · 6 H2O) zu formulieren; Isotypie besteht zu dem entsprechenden Natriumhydroxoaluminat [2, 3]. 5 Na2O · Ga2O3 · 8 H2O II) läßt sich aus (I) in Gegenwart von Natriumhydroxid durch Entwässern über P4O10 bei Raumtemperatur unter Schutzgas (N2) erhalten. Es kristallisiert tetragonal, ist isotyp mit Na10[Al(OH)6]2(OH)4 [4] und dementsprechend als Na10[Ga(OH)6]2(OH)4 zu formulieren. Durch Zusatz von Natriumchlorid zu Natriumgallatlösungen läßt sich Na2O · Ga2O3 · 4 H2O · 2 NaCl (III) isolieren, das ebenfalls tetragonal und isotyp zu Na2[Al(OH)4]Cl [5] ist. Es handelt sich demnach um das Dinatriumtetrahydroxogallatchlorid Na2[Ga(OH)4]Cl. Die Ergebnisse der 71Ga- und 23Na-MASNMR-Messungen an den Verbindungen (I) bis (III) und deren thermisches Verhalten werden diskutiert.(I) crystallizes from sodium gallate solutions in a wide concentration field; from the X-ray single crystal diffraction analysis [1] results a three dimensional network structure, consisting of monomeric [Ga(OH)6]3- anions connected by NaO6 octahedra groups. Furthermore the structure contains water of crystallization and further hydroxide ions. (I) has to be formulated as nonasodium bis(hexahydroxogallate) trihydroxide hexahydrate Na9[Ga(OH)6]2(OH)3 · 6 H2O; it is isotypic with the corresponding sodium hydroxoaluminate [2, 3]. 5 Na2O · Ga2O3 · 8 H2O (II) was obtained from (I) in presence of sodium hydroxide by dehydration over P4O10 in an inert atmosphere (N2) at room temperature. (II) crystallizes tetragonally and is isotypic with Na10[Al(OH)6]2(OH)4 [4]. Accordingly it could be described as a decasodium bis(hexahydroxogallate) tetrahydroxide, Na10[Ga(OH)6]2(OH)4. Na2O · Ga2O3 · 4 H2O · 2 NaCl (III) was obtained by addition of sodium chloride to sodium gallate solutions, (III) crystallizes also tetragonally and is isotypic with (Na2[Al(OH)4]Cl [5]. Correspondingly, it has to be formulated as disodium tetrahydroxogallate chloride Na2[Ga(OH)4]Cl. The results of 71Ga and 23Na MAS NMR investigations of the compounds (I) to (III) and their thermal behaviour are discussed.
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  • 86
    ISSN: 0044-2313
    Keywords: Dimesityliron ; diketonate complexes ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Chemistry of Dimesityl Iron. XI. Reaction of Dimesityl Iron with β-Diketones - Structures of Bis(diethylether)-bis(1,3-diphenylpropane-1,3-dionato)iron(II) and Poly[bis(2,2,6,6-tetramethylheptane-3,5-dionato)iron(II)-μ-(1,4-dioxan)]Reactions of tetramesityl diiron, Fe2Mes4 1, with β-diketones in the molar ratio of 1:4 form the diketonate complexes [Fe(diketonate)2]. Acidolysis of 1 with 1,3-diphenylpropane-1,3-dione (Hdbm) forms [Fe(dbm)2(OEt2)2] and with 2,2,6,6-tetramethylheptane-3,5-dione the coordination polymer [{Fe(dpm)2(μ-dioxane)}n] is obtained. The crystal structures of both complexes are presented.
    Notes: Die Umsetzung von Tetramesityldieisen, Fe2Mes4 1, mit β-Diketonen im Verhältnis 1 : 4 ergibt die Diketonatoeisenkomplexe [Fe(diketonat)2]. Aus 1 und Dibenzoylmethan (Hdbm) sowie Dipivaloylmethan (Hdpm) wurden [Fe(dbm)2(OEt2)2] und [{Fe(dpm)2(μ-dioxan)}n] hergestellt und ihre Strukturen bestimmt.
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  • 87
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    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 174-178 
    ISSN: 0044-2313
    Keywords: Bismuth tellurites ; phase diagram ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Investigations to the Ternary System Bi/Te/O. I. The Phase Diagram of the Pseudobinary System Bi2O3/TeO2For the pseudobinary system Bi2O3/TeO2 have been studied the compounds by x-ray and thermal analysis and concluded the phase diagram. Besides the known phases Bi10Te2O19, Bi16Te5O34, Bi2TeO5-Bi2Te2O7, Bi2Te4O11 and two Bi2O3-rich mixedcrystals Bi2(1-x)TexO(3+x) we found the following new ternary phases in the described system: 6 Bi2O3 · TeO2 = Bi12TeO20 and β-Bi16Te5O34.
    Notes: Auf dem quasibinären Schnitt Bi2O3/TeO2 wurde durch Temperversuche und chemischen Transport der Phasenbestand untersucht und mittels thermischer Analysenmethoden ein Zustandsdiagramm erstellt. Neben den bereits bekannten Verbindungen Bi10Te2O19, Bi16Te5O34, Bi2TeO5-Bi2Te2O7, Bi2Te4O11 sowie zwei Bi2O3-reichen Mischkristallen Bi2(1-x)TexO(3+x) bei hohen Temperaturen wurden eine neue ternäre Phase mit der Zusammensetzung 6 Bi2O3 · TeO2 = Bi12TeO20 und ein β-Bi16Te5O34 identifiziert.
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  • 88
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    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 224-230 
    ISSN: 0044-2313
    Keywords: Zirconium ; Hafnium ; Phosphaneiminato Complexes ; Crystal Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Phosphoraneiminato Complexes of Zirconium and Hafnium with Clusterlike StructuresThe tetrachlorides of zirconium and hafnium react with excess phosphaneimine Me3SiNPMe3 at 220°C in the presence of sodium fluoride by cleaving FSiMe3 to form the ionic complexes [Zr3Cl6(NPMe3)5]+[Zr2Cl6(NPMe3)3]- and [Hf3Cl6(NPMe3)5]+[Hf2Cl7(NPMe3)2]-. According to crystal structure analyses in the cations the three metal atoms together with three μ2-NPMe3- groups and two NPMe3- groups with μ3-function are forming trigonal bipyramids. In the anion of the zirconium complex the Zr atoms are linked by three μ2-N bridges, whereas in the anion of the hafnium compound bridging is effected by two μ2-N bridges and one μ2-Cl bridge. Primary products in the reaction of MCl4 (M = Zr, Hf) with silylated phosphaneimines are donor-acceptor complexes like [ZrCl4(Me3SiNPPh3)] which has been characterized crystallographically as an example. In the molecular complex the Zr-atom is coordinated in a trigonal bipyramidal fashion.
    Notes: Die Tetrachloride von Zirconium und Hafnium reagieren mit überschüssigem Phosphanimin Me3SiNPMe3 bei 220°C in Gegenwart von Natriumfluorid unter Abspaltung von FSiMe3 und Bildung der komplexen Ionenverbindungen [Zr3Cl6(NPMe3)5]+[Zr2Cl6(NPMe3)3]- und [Hf3Cl6(NPMe3)5]+[Hf2Cl7(NPMe3)2]-. Nach Kristallstrukturanalysen bilden in den Kationen die drei Metallatome zusammen mit drei NPMe3--Gruppen mit μ2-N-Funktion und zwei NPMe3--Gruppen mit μ3-N-Funktion trigonale Bipyramiden. Im Anion des Zirconium-Komplexes sind die Zr-Atome über drei μ2-N-Brücken verknüpft, während im Anion der Hafnium-Verbindung die Hf-Atome über zwei μ2-N-Brücken und eine μ2-Cl-Brücke verbunden sind. Primärprodukte bei der Reaktion von MCl4 (M = Zr, Hf) mit silylierten Phosphaniminen sind Donor-Akzeptor-Komplexe, von denen das Beispiel [ZrCl4(Me3SiNPPh3)] kristallographisch charakterisiert wurde. In dem Molekül-Komplex ist das Zr-Atom trigonal-bipyramidal koordiniert.
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  • 89
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    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 623 (1997), S. 239-242 
    ISSN: 0044-2313
    Keywords: Ternary rhenium chalcogenides ; rhenium clusters ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cs6Re6Se15, Synthesis, Atomic Arrangement, and the Classification in a System of Structural Design of Ternary Rhenium- and Technetium ChalcogenidesThe ternary selenide Cs6Re6Se15 was prepared via a reaction of caesium carbonate with rhenium in a seleniumcharged hydrogen stream at 850°C. The X-ray single crystal structure determination revealed an atomic arrangement in which, isotypic to the already described compound Cs6Re6S15, [Re6Se8] units are linked by diselenide bridges to a three-dimensional framework corresponding to the scheme {[Re6Se8](Se2)6/2}4-. In this framework six Cs+ ions and one Se2--ion are inserted with respect to the complete formula Cs6Se{[Re6Se8](Se2)6/2}. The classification of this atomic arrangement in a system of structural design of all so far known chalcogenides of rhenium and technetium AxM6Xz with A ≙ alkaline- or alkaline earth metal and X ≙ sulphur or selenium is demonstrated in this paper.
    Notes: Das ternäre Selenid Cs6Re6Se15 wurde durch Umsetzung von Cäsiumcarbonat mit Rhenium in einem mit Selen beladenen Wasserstoffstrom bei 850°C dargestellt. Röntgenographische Einkristallstrukturuntersuchungen führten zu einer Atomanordnung, in der, isotyp zu der bereits beschriebenen Verbindung Cs6Re6S15, [Re6Se8]-Baueinheiten dreidimensional über Diselenbrücken nach dem Schema {[Re6Se8](Se2)6/2}4- zu einer Gerüststruktur verknüpft sind. In diese sind sechs Cs+-Ionen und ein Se2--Ion eingelagert, so daß die vollständige Formel Cs6Se{[Re6Se8](Se2)6/2} lautet. Die Einordnung dieser Atomanordnung in eine Struktursystematik aller bisher bekannten ternären Chalkogenide des Rheniums und Technetiums AxM6Xz mit A ≙ Alkali- oder Erdalkalimetall und X ≙ Schwefel oder Selen wird dargelegt.
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  • 90
    ISSN: 0044-2313
    Keywords: P—Donor/Sn—Acceptor Ligands ; Pentacarbonyl Chromium Complexes ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Alternative Ligands. XXXIV. Synthesis and Ligating Properties of P-Donor/Sn-Acceptor LigandsDonor/acceptor ligands of the type Me2PCH(R)OSnMe3 [R = H(5), Me (6), Ph (7)] have been prepared by reaction of Me3SnCl with HOCH(R)PMe2 and insertion of RCHO into the SnP bond of the stannylphosphane Me3SnPMe2, respectively. The new ligands, including the ethylen-bridged analogue Me2PCH2CH2SnMe3 (1), were used for the synthesis of the pentacarbonyl chromium complexes Cr(CO)5Me2PCH2CH2SnMe3 (11) and Cr(CO)5Me2PCH(R)OSnMe3 [R = H (12), Me (13), Ph (14)]. In addition, different routes were investigated to prepare the ligand 5-7 in the coordination sphere of the Cr(CO)5-fragment. For this purpose the ligands Me2PCH(R)OH [R = H (5′), Me (6′), Ph (7′)] and the complexes Cr(CO)5Me2PCH(R)OH [R = H (15), Me (16), Ph (17)], Cr(CO)5Me2PSnMe3 (18) and Cr(CO)5PMe2H (19) were prepared. Suitable pathways were found in the two-step process of 15-17 with nBuLi to give Cr(CO)5Me2PCH(R)OLi, followed by reaction with Me3SnCl, and the condensation of 15-17 with Me3SnCl using NEt3 as base. Besides ligands 5-7 were transformed to the corresponding phosphane sulfides Me2P(S)CH(R)OSnMe3 [R = H (8), Me (9), Ph (10)] by reaction with sulfur. Analytical (C, H) and spectroscopic investigations (NMR, IR, MS,Mößbauer), in addition to an X—ray diffraction study of 7, were performed to characterize the new compounds and to deduce information on structure and bonding.
    Notes: Donor/Akzeptor-Liganden des Typs Me2PCH(R)OSnMe3 [R = H (5), Me (6), Ph (7)] wurden durch Umsetzung von Me3SnCl mit HOCH2PMe2 bzw. durch Insertion von RCHO in die SnP-Bindung des Stannylphosphans Me3SnPMe2 dargestellt. Die neuen Liganden wurden unter Einbeziehung des ethylenverbrückten Vertreters Me3SnCH2CH2PMe2 (1) zur Synthese der Chrompentacarbonylkomplexe Cr(CO)5Me2PCH2CH2SnMe3 (11) und Cr(CO)5Me2PCH(R)OSnMe3 [R = H (12), Me (13), Ph (14)] genutzt. Zusätzlich wurden unterschiedliche Wege zur Darstellung der Liganden 5-7 in der Koordinationssphäre des Cr(CO)5-Fragments untersucht und dafür die Liganden Me2PCH(R)OH [R = H (5′), Me (6′), Ph (7′)] und die Komplexe Cr(CO)5Me2PCH(R)OH [R = H (15), Me (16), Ph (17)], Cr(CO)5Me2PSnMe3 (18) und Cr(CO)5PMe2H (19) dargestellt. Als geeignet erwiesen sich die zweistufige Umsetzung von 15-17 mit nBuLi zu Cr(CO)5Me2PCH(R)OLi, gefolgt von der Reaktion mit Me3SnCl, und die Kondensation von 15-17 mit Me3SnCl unter Verwendung von NEt3 als Hilfsbase. Die Liganden 5-7 werden schließlich noch mit Schwefel zu den Phosphansulfiden Me2P(S)CH(R)OSnMe3 [R = H (8), Me (9), Ph (10)] umgesetzt. Zur Charakterisierung und zur Absicherung der Bindungsbeschreibung dienen analytische (C, H) und spektroskopische Untersuchungen (NMR, IR, MS, Mößbauer) sowie für 7 eine Röntgenbeugungsanalyse an Einkristallen.
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  • 91
    ISSN: 0044-2313
    Keywords: Tetraaminosilane ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Tetrameric Di(-tert-butylamino)di(-N-lithiomethylamino)silane, (Me3CHN)2Si(NLiMe)2 - Synthesis and Crystal StructureDi(-tert.-butylamino)dichlorosilane reacts with an excess of methylamine to give di(-tert.-butylamino)di(methylamino)silane 1, (Me3CHN)2Si(NHMe)2. The dilithiumderivative 2, (Me3CHN)2Si(NLiMe)2, is obtained in the reaction of 1 with a molar ratio 1:2 of n-buli in n-hexane. In absence of donorsolvents 2 crystallizes tetrameric. Lithium is coordinated in three different ways and substitutes the methylamino-hydrogen. In the crystal structure two eight-membered (NLiNSi)2-rings are connected by two lithium.
    Notes: Di(-tert.-butylamino)dichlorsilan reagiert mit Methylamin im überschuß zu Di(-tert.-butylamino)di(methylamino)silan 1, (Me3CHN)2Si(NHMe)2. Nach Metallierung mit der bimolaren Menge n-BuLi in n-Hexan wird das Lithiumderivat 2, (Me3CHN)2Si(NLiMe)2, gebildet. In Abwesenheit von Donorsolventien kristallisiert 2 aus n-Hexan als Tetramer. Lithium liegt dabei in drei verschiedenen Koordinationen vor und ersetzt den Methylamin-Wasserstoff. Im Kristall werden zwei achtgliedrige (NLiNSi)2 Ringe über zwei Lithiumionen verbunden.
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  • 92
    ISSN: 0044-2313
    Keywords: N,N-Dichloromethylsulfonammonium salts ; crystal structure of CH3S(O)2NCl2 ; vibrational spectra ; 1H ; 13C ; 19F NMR ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: New N,N-Dichloromethylsulfonammonium Salts CH3S(O)2NCl2X+MF6- (X = CH3, Cl, F; M = As, Sb) and Crystal Structure of CH3S(O)2NCl2The preparations of new dichlorammonium salts CH3S(O)2NCl2X+MF6- (X = CH3, Cl, F; M = As, Sb) and of CH3S(O)2NCl2 by oxidative halogenation respectively methylation are reported. The thermolabil compounds are characterized by IR, Raman, 1H, 13C, 19F NMR spectroscopy. N,N-Dichlormethylsulfonamid CH3S(O)2NCl2 crystallizes at 173(1) K in the orthorhombic space group Pnma with a = 615.1(3) pm, b = 937.3(5) pm, c = 970.3(5) pm and Z = 4.
    Notes: Die Darstellung einer Reihe von Dichlor ammoniumsalzen des Typs CH3S(O)2NCl2X+MF6- (X = CH3, Cl, F; M = As, Sb) wird angegeben. Die Salze werden durch oxidative Halogenierung bzw. Methylierung von CH3S(O)2NCl2 erhalten. Die Charakterisierung der thermolabilen Verbindungen erfolgte mittels IR-, Raman-sowie Multikern-NMR-Spektroskopie. Die Einkristallröntgenstrukturanalyse von N,N-Dichlormethylsulfonamid CH3S(O)2NCl2 bei 173(1) K ergab: orthorhombische Raum gruppe Pnma mit a = 615,1(3) pm, b = 937,3(5) pm, c = 970,3(5) pm und Z = 4.
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  • 93
    ISSN: 0044-2313
    Keywords: Triorganoelement(IV) di(fluorosulfonyl)amides ; main group 4 elements ; cesium di(fluorosulfonyl)amide ; synthesis ; x-ray structures ; C-H … O hydrogen bonds ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Polysulfonylamine. LXXVII. Synthesis of new Triorganoelement(IV) Di(fluorosulfonyl)amides R3EN(SO2F)2 (E = Si, Ge, Sn, Pb) and Crystal Structures of Me3PbN(SO2F)2 and CsN(SO2F)2The following compounds were prepared for the first time and/or by new procedures [Z = N(SO2F)2]: Me3SiZ (1 b), Ph3SnZ (3f), Me3PbZ (4a) and Ph3PbZ (4 b) by metathesis of the corresponding R3ECI with AgZ or AgZ·C6H6; Me3GeZ(2),Me3SnZ, 4 a and 4b by acidolysis of R4E with HZ; cHex3SnZ (3e) by neutralization of cHex3SnOH with HZ. Compounds 1b, 2, 3e, 3f, 4a and 4b have not been reported previously. The crystal structures of 4a (triclinic, space group P1) and of Cs⊕Z⊖ (8; monoclinic, space group P21/n) were determined by low-temperature X-ray diffraction. The asymmetric unit of 4 a consists of an ion pair Me3Pb⊕Z⊖, connected by a lead-nitrogen bond and a weak lead-oxygen interaction (Pb—N 260.3, Pb …O 337.5 pm). The pairs are linked by a lead-oxygen interaction (Pb—O′ 261,5 pm) to form parallel chains and further by five independent C—H…O hydrogen bonds (H…O 250-275 pm) to form a three-dimensional network. In the crystal of 8, the anion is surrounded by seven cations, displaying eleven Cs—X bonding interactions (1 × Cs—N 321.1 pm, 6 × Cs—O in the range 308.5—323.6 pm, 2 × Cs—F 337.3 and 338.0 pm, 1 × Cs—F 369.5 pm and 1 × Cs—O 375.3 pm). The irregular coordination polyhedron of the cation is best described by a coordination number of 9 + 2. The conformation of Z⊖ in both structures does not deviate appreciably from the pseudo C2-symmetry that is observed for the same anion in onium salts.
    Notes: Die folgenden Verbindungen wurden erstmalig und/oder nach neuen Verfahren synthetisiert [Z = N(SO2F)2]: Me3SiZ durch Transaminierung von HZ mit (Me3Si)2NH; Ph3SiZ (1b), Ph3SnZ (3f), Me3PbZ (4a) und Ph3PbZ (4b) durch Metathese des entsprechenden R3EC1 mit AgZ oder AgZ · C6H6; Me3GeZ (2), Me3SnZ, 4 a und 4b durch Acidolyse von R4E mit HZ; cHex3SnZ (3e) durch Neutralisation von cHex3SnOH mil HZ, Bel 1b, 2, 3e, 3f, 4a und 4b handelt es sich um neue Verbindungen. Die Kristallstrukturen von 4a (triklin, Raumgruppe P1) und von Cs⊕Z⊖ (8; monoklin, Raumgruppe P21/n) wurden durch Tieftemperatur-Röntgenbeugung ermittelt. Die asymmetrische Einheit von 4a besteht aus einem Ionenpaar Me3Pb⊕Z⊖, das durch eine Blei-Stickstoff-Bindung und eine schwache Blei-Sauerstoff-Wechselwirkung gebildet wird (Pb—N 260,3, Pb … O 337,5 pm). Die Ionenpaare sind über eine Blei-Sauerstoff-Wechselwirkung (Pb—O′ 261,5 pm) zu parallelen Ketten assoziiert, die ihrerseits über fünf unabhängige C—H … O-Wasserstoffbrücken (H … O 250-275 pm) ein dreidimensionales Netz aufbauen. Im Kristall von 8 ist das Anion von sieben Kationen umgeben, wobei insgesamt elf als bindend einzustufende Cs—X-Wechselwirkungen auftreten (1× Cs—N 321,1 pm, 6× Cs—O im Bereich 308,5 323,6 pm, 2 × Cs—F 337,3 und 338,0 pm, 1 × Cs—F 369,5 pm und 1 × Cs—O 375,3 pm). Das unregelmäßige Koordinationspolyeder des Kations wird am besten mit der Koordinationszahl 9 + 2 beschrieben. In beiden Strukturen weicht die Konformation des Anions nicht wesentlich von der Pseudo-C2-Symmetrie des diskreten Z⊖ in bekannten Onium-Salz-Strukturen ab.
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  • 94
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    Zeitschrift für anorganische Chemie 623 (1997), S. 379-383 
    ISSN: 0044-2313
    Keywords: Bromine oxygen compounds ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Strukturen von Brom-Sauerstoff VerbindungenDie Kristallstrukturen von Br2O, BrO2F und O2Br—OTeF5 werden beschrieben. Br2O wurde nach einer neuen Methode aus BrOTeF5 und H2O als gelbbrau ner, kristalliner Feststoff erhalten. In der Kristallstruktur (a = 390.4(l), b = 686.2(1), c = 1062.2(2) pm, Raumgruppe Pc21n (Nr. 33), Z = 4) erscheinen gewinkelte (114.2(2)°) Moleküle, die im festen Zustand starke Br … Br Wechsel wirkungen haben, so daß sich eine Kettenstruktur ergibt. BrO2F wurde in bekannter Weise aus KBrO3 und BrF5 her gestellt. Es ist extrem empfindlich gegen. Reduktion. Durch Sublimation erzeugte Einkristalle ergaben eine sechsfache Fehlordnung, die die Sauerstoff- und Fluoratome ununterscheidbar macht (a - ()51.1(2) pm, (α = 47.05(2)°, Raum gruppe R3c, Z = 2). Das BrC2F-Molekül ist pyramidal aufgebaut mit einem durchschnittlichen Bindungswinkel von 103.8(5)°. O2Br-OTeF5 wurde durch Ozonisierung von BrO TeF5 hergestellt und ist ein farbloser Feststoff unterhalb sei ner Schmelz- und Zersetzungstemperatur von -20°C. Es wurde durch Schwingungs- und Kernresonanzspektroskopie und einer Einkristallstrukturanalyse vollständig charakterisiert (a = 517.40(1), b = 614.00(1), c = 1950.70(1) pm, β = 90.61(1)°, Raumgruppe P21/c, Z = 4). Das Molekül hat die erwartete pyramidale Molekülgestalt der BrO3-Gruppe.
    Notes: The crystal structures of Br2O, BrO2F, and O2Br—OTeF5 are reported. Br2O is prepared in a novel manner from BrOTeF5 and H2O, and obtained pure as a yellow brown crystalline solid. The single crystal structure determination a = 390.4(1), b = 686.2(1), c = 1062.2(2) pm, space group Pc21n (No. 33), Z = 4) reveals bent 114.2(2)° Br—O—Br molecules that have strong Br … Br interactions in the solid state resulting in a chain. BrO2F is prepared in the known manner from KBrO3 and BrF5. It is extremely sensitive towards reduction. Crystals obtained by sublimation are rhomboedric with a sixfold disorder making oxygen and fluorine atoms undistinguishable (a = 051.1(2) pm, α = 47.05(2)°, space group R3c, Z = 2). The BrO2F molecular shape is pyramidal with an averaged bond angle of 103.8(3)°. O2Br—O—TeF5 is prepared by ozonisation of Br—O—TeF5 as a colorless solid, mp -20°C. It is fully characterized by vibrational and nmr spetroscopy and a single crystal structure determination (a = 517.40(1), b = 614.00(1), c = 1950.70(1) pm, β= 90.6(1)°, space group P21/c, Z = 4). The molecule has the expected pyramidal geometry at the BrO3 group.
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  • 95
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    Zeitschrift für anorganische Chemie 623 (1997), S. 384-388 
    ISSN: 0044-2313
    Keywords: Metallacyclohexaselenanes ; Metallocenophane pentaselenide chelates ; X-ray analysis ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: ansa-Metallacyclohexaselenane der Gruppe 4: Synthese, Charakterisierung und Eigenschaften. Kristallstruktur von {Ti[Me2Si(η5-C5H4)2]Se5}Die ansa-Metallacyclohexaselenane {M[Me2Si(η5-C5H4)2]Se5 [M = Ti (1), Zr (2), Hf (3)] wurden durch Umsetzung der entsprechenden Dichloride {M[Me2Si(η5-C5H4)2]Cl2 mit einer in situ erhaltenen Lösung von Li2Se5 dargestellt. Die Komplexe 1-3 wurden elementaranalytisch sowie IR-, 1H- und 13C-NMR-spektroskopisch charakterisiert. Die Kristallstruktur von 1 wurde röntgenographisch bestimmt. Die Verbindung kristallisiert triklin in der Raumgruppe P1, Z = 2, mit a = 9.437(4) Å, b = 11.546(4) Å, c= 8.695 Å, α = 93.62(2)°, β = 96.29(2)°, γ = 113.520(12)°. Die Struktur besteht aus isolierten Molekülen von 1 mit dem TiSc5-Sechsring in Sesselkonformation und entspricht ihrem Schwefelanalogon {Ti[Me2Si(η5-C5H4)2]S5}.
    Notes: The ansa-metallacyclohexaselenanes {M[Me2Si(η-5 C5H4)2]Se5} [M = Ti (1), Zr (2), Hf (3] have been synthesized by treating the appropriate dichlorides{M[Me2Si η5-C5H4)2]Cl2} with a solution of Li2Se5 prepared in situ. Complexes 1-3 were characterized by elemental microanalysis and by IR, 1H and 13C NMR spectroscopies. The crystal structure of 1 has been determined by X-ray crystallography. Crystals are triclinic, space group P1 with Z = 2 in a unit cell of dimensions a = 9.437(4) Å, b = 11.546(4) Å, c = 8.695 Å, α = 93.62(2)°, β = 96.29(2)°, γ = 113.520(12)°. The structure consists of discrete molecules of 1 with the TiSe5 ring in the chair conformation and it is very similar to that of its sulfur analogue {Ti[Me2Si(η5 -C5H4)2]Se5}.
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  • 96
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    Zeitschrift für anorganische Chemie 623 (1997), S. 389-393 
    ISSN: 0044-2313
    Keywords: Ferrocene ; aminopyridinato ligands ; titanium complexes ; bimetallic complexes ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ferrocen-verbrückte „Amidoliganden“; Synthese von bimetallischen Bis(aminopyridinato)-Komplexen des TitansDer neuartige, Ferrocen-verbrückte „Aminopyridinligand“ fc(Me2SiApH)2 (3). fc(Me2SiApH)2 = 1,1′Bis{[(N-4-methylpyridin-2-yl)amino]dimethyIsilyl}ferrocen, wurde durch die Umsetzung von 1,1′-Bis(chlorodimethylsilyl)ferrocen (1) mit dem Natriumsalz von 4-Methyl-2-aminopyridin in Hexan synthetisiert, Verbindung 1 ist durch die Reaktion von 1,1′-Dilithioferrocen mit einem vierzigfachen Überschuß von Me2SiCl2 zugänglich. Durch Umsetzung von 3 mit jeweils einem Äquivalent Ti(NMe2)4 bzw. CTTi(NMe2)3 wurden die bimetallischen Titankomplexe fc(Me2SiAp)2Ti(NMe2)2 (4) und fc(Me2SiAp)2Ti(NMe2)CI (5), erhalten. Die Ergebnisse der Röntgenkristallstrukturanalyse von 3 werden diskutiert.
    Notes: The ferrocene based aminopyridine “ligand” fc(Me2SiApH)2 (3), fc(Me2SiApH)2 = 1,1′-bis{[(N-4-methylpyridin-2-yl)amino]dimethylsilyl}ferrocene, has been synthesized by the reaction of 1,1′-bis(chlorodimethylsilyl)ferrocene (1) with the sodium salt of 4-methyl-2-aminopyridine in hexane. Compound 1 is accessible by the reaction of 1,1′-dilithioferrocene with a fortyfold excess of Me2SiCl2. The reactions of 3 with one equiv of Ti(NMe2)4 or ClTi(NMe2)3, resp. afford the corresponding bimetallic titanium complexes fc(Me2SiAp)2Ti(NMe2)2 (4) or fc(Me2SiAp)2Ti(NMe2Cl (5)), resp. The crystal structure of 3 is reported.
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  • 97
    ISSN: 0044-2313
    Keywords: Zinc complexes ; organogallium compound ; indium complexes ; crystal structures ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Difluorenyl Zinc as Alkylation Reagent in Formation of Triorgano Metallanes of Group 13. Synthesis and Crystal Structure of [GaFl3(THF)] · Toluol (Fl = Fluorenyl)Difluorenyl zinc (fluorenyl = Fl) gives with AlCl3 in THF the salt [AlCl2(THF)4][ZnCl3(THF)] (1) while the corresponding reaction with GaCl3 leads to the THF stabilized gallane [GaFl3(THF)] (2). As a result of the reactions of InCl3 and TlCl3 by the mentioned way above only the complex [InCl3(THF)3] (3) could be isolated. The mixture of solvents DME/THF gives the complex [InCl3(DME)(THF)] (4). For a comparison of the binding parameters with the zincate ion [ZnCl3(THF)]- the compound [ZnCl2(THF)2] (5) has been synthesized. 1-5 were characterized by NMR and IR techniques. 1, 2 · toluene, 3 and 5 could also be investigated by X-ray structure analysis. According this, 1 possesses a cation with a linear AlCl2 unit and a zincate ion, which is only sligthly pyramidalisized by the THF ligand. 2 contains also a distorted tetrahedral coordinated metal center. For 3 a meridional arrangement of the THF ligands was found. In 5 the absence of a negative charge leads to a shortening of the bond lengths in comparison to the zincate ion [ZnCl3(THF)]-.
    Notes: Difluorenylzink (Fluorenyl = Fl) ergibt mit AlCl3 in THF das Komplexsalz [AlCl2(THF)4][ZnCl3(THF)] (1), während die gleiche Reaktion mit GaCl3 zum THF-stabilisierten Gallan [GaFl3(THF)] (2) führt. Aus Umsetzungen mit InCl3 und TlCl3 konnte bisher nur der Komplex [InCl3(THF)3] (3) isoliert werden. Das Lösungsmittelgemisch THF/DME liefert den Komplex [InCl3(DME)(THF)] (4). Für einen Bindungslängenvergleich mit dem Zinkat-Ion [ZnCl3(THF)]- wurde der Komplex [ZnCl2(THF)2] (5) dargestellt. 1-5 wurden mittels NMR- und IR-Spektroskopie untersucht. Von 1, 2 · Toluol, 3 und 5 konnte eine Röntgenstrukturanalyse angefertigt werden. 1 besitzt danach ein Kation mit linearer AlCl2-Einheit und ein Zinkat-Ion, das durch den THF-Liganden nur wenig pyramidalisiert ist. In 2 liegt ebenfalls ein verzerrt tetraedrisch koordiniertes Metall-zentrum vor. Für 3 wurde eine meridionale Anordnung der THF-Liganden gefunden. In 5 wirkt sich die Abwesenheit einer Ladung im Vergleich zum Zinkat-Ion [ZnCl3THF]- deutlich bindungsverkürzend aus.
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  • 98
    ISSN: 0044-2313
    Keywords: Polynuclear CuI chelates ; N-thiophosphoryl thiourea complexes ; polyion aggregate ; NMR investigation ; X-ray structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Structure of Tris[N,N-Diethyl N′-Diphenoxythiophosphoryl Thioureato Copper(I)], {CuI[(C6H5O) 2P(S)NC(S)N(C2H5)2]}3- an Aggregate Containing a [Cu3S6] NucleusA reduction of copper(II) to copper(I) occurs in the reaction of N,N-diethyl-N′-diphenoxythiophosphoryl thiourea (C6H5O)2P(S)—NH—C(S)—N(C2H5) with Cu2+ in presence of ethanol, and the trinuclear, neutral, diamagnetic chelate complex {CuI [(C6H5O)2 P(S)NC(S)N(C 2H5)2]}3 is yielded in form of colourless orthorhombic crystals (a = 18.588 Å, b = 25.875 Å, c = 24.881 Å). The lipophilically wrapped polyion aggregate contains a [Cu3S6] nucleus with trigonal planar coordinated copper(I).
    Notes: Bei der Reaktion von N,N-Diethyl-N′-diphenoxythiophosphoryl-thioharnstoff (C6H5O)2P(S)—NH—C(S)—N(C2H5) mit Cu2+ in Gegenwart von Ethanol erfolgt eine Reduktion von Kupfer(II) zu Kupfer(I), und es bildet sich der trinukleare, neutrale, diamagnetische Chelatkomplex {CuI[(C6H5O)2P(S)NC(S)N(C2H5)2]}3 in Form farbloser, orthorhombischer Kristalle (a = 18,588 Å, b = 25,875 Å, c = 24,881 Å). Das lipophil umhüllte Polyionenaggregat [Cu+(SPNCS)-]3 enthält einen Cu3S6Kern mit trigonal planar koordiniertem Kupfer(I).
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  • 99
    ISSN: 0044-2313
    Keywords: Octatellurium (2+) ; hexachlororhenate (IV) ; chalcogen polycations ; main group element clusters ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthese und Kristallstruktur von Te8[ReCl6], einer Verbindung mit dem schweren Homologen der Chalkogen-Polykationen S82+ und Se82+Durch Reaktion von ReCl4 mit Te und TeCl4 in einer evakuierten, geschlossenen Glasampulle erhält man bei 230°C silberne, metallisch glänzende und luftempfindliche Kristalle von Te8[ReCl6]. Die Kristallstrukturbestimmung zeigt (monoklin, C2/c, Z = 8, a = 1232,5(9) pm, b = 976,4(4) pm, c = 3114(2) pm, β = 90,85(5)°), daβ die Verbindung aus oktaedrischen [ReCl6]2-- und aus Te82+-Ionen aufgebaut ist. Die Kationen sind achtgliedrige Ringe mit einer exo-endo-Konformation und isostrukturell zu den bereits bekannten leichteren Homologen S82+ und Se82+. Die mittlere Te—Te-Bindungslänge beträgt 272 pm, der kürzeste transannulare Te—Te-Abstand 315 pm. Te8[ReCl6] enthält eine neue Form des Te82+-Polykations, dessen Struktur von der des Te82+ in Te8[WCl6]2 abweicht, wo eine ausgeprägt bizyklische Struktur mit einer transannularen Bindung von 299 pm und Kation-Kation-Kontakten, die zu einer gewellten Kette Tenn/4+ führen, gefunden wurde. In der Struktur von Te8[ReCl6] sind die Kationen dagegen voneinander isoliert und nur von Anionen umgeben.
    Notes: The reaction of ReCl4 with Te and TeCl4 in a sealed evacuated glass ampoule at 230°C yields silvery, lustrous, moisture sensitive crystals of Te8[ReCl6]. The crystal structure determination (monoclinic, C2/c, Z = 8, a = 1232.5(9) pm, b = 976.4(4) pm, c = 3114(2) pm, β = 90.85(5)°) shows, that the compound consists of octahedral [ReCl6]2 and of Te82+ ions. The cations are eight-membered rings in an exo-endo conformation and are isostructural to the already known S82+ and Se82+. The mean Te—Te bond length in the ring is 272 pm, the shortest transannular Te—Te bond is 315 pm. Te8[ReCl6] contains a new form of the Te82+ polycation. In contrast, the cations in the previously reported Te8[WCl6]2 have a pronounced bicyclic structure and intercationic bonds leading to an ondulated polymeric Tenn/4+ chain while the cations in the structure of Te8[ReCl6] are isolated from each other and surrounded by anions only.
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  • 100
    ISSN: 0044-2313
    Keywords: Strontium hydride imide nitride ; preparation ; crystal structure determination ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Crystal Structure Determination of a Strontium Hydride Imide Nitride - Sr2(H)N/SrNH resp. Sr2(D)N/SrND - by X-Ray, Neutron, and Synchrotron RadiationStrontium reacts with nitrogen and hydrogen resp. deuterium under well defined conditions to a phase containing hydride, imide and nitride ions.Sr is evaporated at 1000°C. The Sr vapor reacts with N2 and H2 resp. D2 (p(N2) = p(H2/D2) = 50 mbar) in the gas phase. The product crystallizes as orange-yellow resp. black needles at 800°C.Neither X-ray single crystal nor X-ray and neutron powder diffraction data led to an acceptable model for the crystal structure. A high resolution diffraction experiment with synchrotron radiation gave the needed informations:Splitting of reflections led to a model in R3m with a = 3.870(1) Å and c = 18.958(3) Å. Further split reflections indicate, that the crystals contain areas where SrNH is a second phase besides Sr2(H)N. Neutron diffraction data (measured at 2 K, 10 K, 300 K and 505 K) were interpreted by a two phase model with Sr2(D)N/SrND: In a slightly distorted cubic close packing of Sr-atoms hydride and nitride resp imide ions occupy each by one third octahedral sites fully and in an ordered way.
    Notes: Strontium reagiert mit Stickstoff und Wasserstoff bzw. Deuterium unter definierten Bedingungen zu einer Phase, in der Hydrid-, Imid- und Nitridionen nebeneinander vorliegen.Sr wird bei bei 1000°C verdampft. Die Reaktion mit N2 und H2 bzw. D2 (p(N2) = p(H2/D2) = 50 mbar) findet in der Gasphase statt. Das Produkt kristallisiert als orange-gelbe bzw. schwarze Kristallnadeln bei 800°C.Weder aus Röntgen-Einkristall- noch aus Röntgen- oder Neutronenbeugungs-Pulverdaten konnte die Kristallstrukur eindeutig bestimmt werden. Erst ein hochauflösendes Beugungsexperiment mit Synchrotronstrahlung am Pulver gab entscheidende Hinweise auf ein Strukturmodell:Aufspaltungen von Reflexen können nur mit einem Modell in R3m mit a = 3,870(1) Å und c = 18,958(3) Å erklärt werden. Zusätzliche Reflexe zeigen, daß in den Kristallen neben Sr2(H)N Bereiche mit SrNH als zweiter Phase vorhanden sind. Die Verfeinerung von Neutronenbeugungsdaten (Messungen bei 2 K, 10 K, 300 K und 505 K) mit einem Zweiphasenmodell Sr2(D)N/SrND führt zu einem sinnvollen Ergebnis: In einer leicht verzerrten kubisch dichten Anordnung von Sr-Atomen besetzen schichtenweise in Domänen Hydrid- und Nitridionen bzw. Imidionen Oktaederlücken vollständig und geordnet jeweils zu einem Drittel.
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