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  • Computational Chemistry and Molecular Modeling  (973)
  • Physics  (568)
  • Magnetism
  • Wiley-Blackwell  (1.549)
  • American Physical Society (APS)
  • Springer Nature
  • 1995-1999  (1.549)
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  • 1
    ISSN: 0009-2940
    Schlagwort(e): Tripod ligands ; Dinuclear cobalt complexes ; Dihydroxynaphthoquinones ; Dihydroxyanthraquinones ; Magnetism ; Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Dinuclear Tripod Cobalt Complexes with Bridging 1,4,5,8-Tetraoxonaphthalene and 1,4,9,10-Tetraoxoanthracene Ligands: Structures, Spectroscopic, Magnetic, and Electrochemical PropertiesThe syntheses, structures, optical, magnetic, and redox properties of dinuclear tripodcobalt(II) complexes [tripod = CH3C(CH2PPh2)3] with briding 1,4,5,8-tetraoxonaphthalene 12- and 1,4,9,10-tetraoxoanthracene 22- are described. UV/Vis/NIR spectroscopy indicates interaction between the ligand and the metal orbitals. The magnetic interactions involving the two cobalt(II) centers and the bridging ligand are characterized by EPR spectroscopy and magnetic measurements and are analyzed in terms of qualitative Molecular Orbital calculations. The redox chemistry of these complexes is investigated by cyclic voltammetry and interpreted as metal-based oxidations and ligand-based reductions.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1998 (1998), S. 547-549 
    ISSN: 1434-1948
    Schlagwort(e): Copper ; Trinuclear ; Formamidines ; Magnetism ; Crystal structure ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In situ reaction of CuII triflate with aminopyridine or aminopyrimidine and triethylorthoformate in ethanol results in unique linear trinuclear CuII complexes with the general formula [Cu3(L-)4](CF3SO3)2(EtOH)x (L = dehydronated ligand N,N′-bis(pyridine-2-yl)formamidine or the new ligand N,N′-bis(pyrimidine-2-yl)formamidine). The structure [Cu-Cu-Cu angle 175.19(2)°] consists of four nearly flat molecules of the ligand which contribute to the propeller-type structure around the Cu-Cu-Cu axis. A strong antiferromagnetic interaction between the CuII ions is observed, resulting in an S = 1/2 ground state below 100 K.
    Materialart: Digitale Medien
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  • 3
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 2201-2207 
    ISSN: 1434-1948
    Schlagwort(e): Carboxylate syn-anti ; N-centered tripodal ligand ; Manganese ; Imidazole ; Helicoïdal inorganic chiral chain ; Magnetism ; π-π interaction ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The crystal structure of an infinite inorganic chain consisting of MnII and an N-centered tripodal ligand N,N-(2-pyridylmethyl)[(1-methylimidazol-2-yl)-methyl]glycinate is presented. It exhibits a chiral helical structure with a pitch of two monomeric units (each monomeric unit containing one Mn atom). Each manganese is connected to its neighbor through a carboxylate bridge in a syn-anti geometry. Around each manganese center, two carboxylates bind in a cis geometry. This peculiar bridging geometry (syn-anticis) provides a broken-line chain, running in a zig-zag manner along the b axis of the P21 space group. The magnetic properties have been investigated. They show a pseudo-2D magnetic structure, with one major pathway along the chain and an inter-chain minor one. The intrachain coupling is a weak antiferromagnetic interaction (J/k = -0.25). This low value is entirely consistent with the geometry of the bridge. The interchain coupling is a weaker antiferromagnetic coupling (J′/k = -0.11) and could be mediated through π-π interactions between pyridine and imidazole from two adjacent helixes.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1998 (1998), S. 1369-1375 
    ISSN: 1434-1948
    Schlagwort(e): Cluster ; Metal-rich antimonides ; Magnetism ; Sb-Sb bonds ; Structure and bonding ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The metal-rich antimonide Zr2V6Sb9 has been prepared by arc-melting of stoichiometric mixtures of Zr, V, and VSb2. Zr2V6Sb9 is the first example of a ternary ordered (filled) variant of the unusual V15Sb18 structure type. In addition to strong metal-antimony bonding, the crystal structure is significantly stabilized by bonding V-V and Sb-Sb interactions, whereas the Zr atoms do not form short metal-metal bonds. Band structure calculations using the Extended Hückel approximation reveal Zr2V6Sb9 being metallic, in agreement with the Pauli paramagnetism experimentally observed.
    Materialart: Digitale Medien
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  • 5
    ISSN: 1434-1948
    Schlagwort(e): Copper ; Trinuclear complexes ; Formamidines ; Magnetism ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Three new copper(II) linear trinuclear compounds are reported, all of which were synthesized in-situ, with the general formula [Cu3(L)4](CF3SO3)2(Y)x, where L is the dehydronated ligand: N,N′-bis(pyridine-2-yl)formamidine (abbreviated as Hpdf), N,N′-bis(pyrimidine-2-yl)formamidine (abbreviated as Hpmf) and N,N′-bis(5-methylpyridine-2-yl)formamidine (abbreviated as Hmpdf), Y = EtOH or H2O and x = 0.5-1.5. The compounds were characterized by X-ray diffraction, IR, LF, and EPR spectroscopy and by magnetic susceptibility down to 4 K. The structure of the compound [Cu3(pmf)4](CF3SO3)2(H2O)1/2 was determined by X-ray crystallography; it was found to crystallise in the triclinic space group P-1 with a = 8.529(5), b = 15.760(5), c = 19.639(5) Å, α = 101.793(5), β = 101.263(5), γ = 102.389(5)°, Z = 2. The structure [Cu-Cu-Cu angle 174.96(11)°] consists of four nearly flat molecules of the ligand, which contribute to the propeller-type structure around the Cu-Cu-Cu axis. A strong antiferromagnetic interaction between the CuII ions is observed with calculated J values, based on the Hamiltonian H = -2J(S1·S2 + S2·S3) - 2J′·S1·S3, of -174(1) cm-1, -120(1) cm-1, and -167(1) cm-1 for the compounds studied with L = pdf, pmf, and mpdf, respectively. These values are in agreement with an S = 1/2 ground state below temperatures of 120-160 K.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 6
    ISSN: 1434-1948
    Schlagwort(e): Crystal structures ; Nickel complexes ; Dinuclear complexes ; Magnetism ; Far-infrared ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The ligand bis(2-benzimidazolyl)propane coordinates to NiII with chloride as an anion, thereby forming a dinuclear compound with the formula: [NiCl2(tbz)2]2(C2H6O)2. This compound crystallizes in the space group P21/c. Each five-coordinated NiII ion has a distorted trigonal bipyramidal environment which consist of two asymmetrically bridging Cl anions with distances of 2.3556(17) and 2.4275(16) Å, a terminal Cl anion with a distance of 2.3496(17) Å and two nitrogen atoms of the ligand with distances of 2.022(4) and 2.000(4) Å. The Ni-Ni distance is 3.5891(12) Å, while the Ni-Cl-Ni angle is 97.23(6)°. The magnetic properties of the compound, as studied in the range 5-280 K, have been fitted with a zero-field splitting parameter D (-14.3 cm-1) and a ferromagnetic exchange between the Ni ions in the dinuclear unit (J = +2.5 cm-1). The title compound appears to be the second example for a five-coordinated ferromagnetic dinuclear NiII compound of this type, and its magnetic properties appear to correlate with the ligand structure. With the availability of an increasing number of examples of such species it appears that antiferromagnetic exchange is found for all cases with the chromophore N2ClNiCl2NiClN2 where the MN2 ring is 5-membered. In the case, where this ring is six-membered, the exchange is ferromagnetic.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 309-319 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The use of effective core potentials in the calculation of the geometrical parameters of the ferrocene molecule and its heavier analogs is reported. It is shown that a critical factor in these calculations is the efective core-core (ECC) potential and, in the absence of ECCs for first-row atoms that are involved in short bonds, calculations of the geometrical parameters are not reliable. Good agreement with experimental geometries may be obtained by using the Los Alamos ECPs for atoms of the second and higher rows of the periodic table at the MP2 level. DFT calculations have been performed and found to give numerical results comparable to MP2 in the same basis. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 431-436 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this article, we report an efficient computational procedure for electron scattering matrix elements in the previously developed cubic-grid Gaussian basis sets. The Green function matrix elements derived for the cubic-grid basis set are simpler and easier to calculate than are those available in the literature for conventional Gaussian basis sets. Special features of the cubic-grid basis sets may also be exploited for a very efficient computation of Coulomb and exchange integrals. Inelastic scattering amplitudes for vibrational excitations may be efficiently calcualted in the harmonic approximation by numerical differention of the T-matrix elements. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 451-454 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 437-450 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Previously developed cubic-grid basis sets of various sizes were used for the calculation of cross sections for elastic and inelastic electron scattering by the He and Ne atoms and the H2O molecule by the T-matrix expansion method. The aim was to test the invariance of calculated cross sections with respect to the translation of the target molecule and to examine the effect of basis-set size on the results. We also present a simple procedure for accounting for long-range interactions from the part of space that lies outside the volume that contains the cubic-grid basis set. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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