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  • Inorganic Chemistry  (16)
  • Atomic, Molecular and Optical Physics  (6)
  • Density functional calculations  (2)
  • Transition states  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Relativistic density-functional studies of naked and ligated gold clusters (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 595-610 
    Details
    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: Electronic structure investigations on a broad range of gold compounds, including naked and ligated gold clusters, are reviewed. The calculations have been carried out with a recently introduced relativistic variant of the linear combination of Gaussian-type orbitals density-functional (LCGTO-DF) method which affords all-electron investigations for very large systems. The accuracy of the method will be evaluated for the gold dimer. Then the electronic structure of the naked cluster Au55 is studied, both in Ih and Oh symmetry. Nonrelativistic and relativistic results obtained by the present method are compared to those of the much simpler jellium model. Since triphenylphosphine is among the most common ligands in gold chemistry a series of mononuclear gold phosphine compounds MeAuPR3 with increasingly complex ligands PR3 (R = H, CH3, C5H6) is discussed. The calculations reveal the success and the limitations of simpler phosphines often employed as model ligands in theoretical studies. Some aspects of the phosphine gold interaction in these simpler compounds carry over to the main group element centered gold clusters. Thereby one arrives at a rationalization of the particularly high stability of the carbon-centered octahedral cluster cation [(R3PAu)6C]2+ as compared to the neighboring isoelectronic boron and nitrogen-centered clusters. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520853
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  • 2
    Electronic Resource
    Electronic Resource
    Activity of Peroxo and Hydroperoxo Complexes of TiIV in Olefin Epoxidation: A Density Functional Model Study of Energetics and Mechanism (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 2135-2145 
    Details
    ISSN: 1434-1948
    Keywords: Density functional calculations ; Epoxidation ; Peroxo complexes ; Titanium ; Transition states ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Epoxidation of olefins by TiIV peroxo and hydroperoxo (alkylperoxo) complexes was investigated using a hybrid DFT method (B3LYP). Reaction energies and activation barriers for direct oxygen transfer to ethylene as a model olefin were computed for various model complexes to compare the epoxidation activity of Ti(η2-O2) and TiOOR (R = H, CH3) moieties. The activity of complexes with a Ti(O2) peroxo group is shown to be essentially quenched when the coordination sphere of the complex is saturated by strongly basic (σ-donor) ligands. In contrast, the activity of a TiOOH functional group depends only weakly on the saturation of the coordination sphere of the Ti center. Substitution of methyl for hydrogen in a TiOOH group is found to slightly increase the activation barrier of epoxidation. The computational results give preference to reaction paths that involve TiOOR species. The factors governing the activity of Ti(O2) and TiOOR groups, in particular the effects of donor ligands, are discussed on the basis of a molecular orbital analysis.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Quantum size effects in hexagonal aluminum films (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 675-686 
    Details
    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 work functions and surface energies of Al(111) films ranging from one to seven layers thick have been calculated using the linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) technique, as implemented in the program package FILMS, an all-electron full-potential electronic structure method. Both quantities exhibit significant quantum size effect (QSE), in basic agreement with three previous investigations using more approximate techniques. However, there are significant quantitative differences among the four sets of results. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520860
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  • 4
    Electronic Resource
    Electronic Resource
    Notizen. Synthese und Eigenschaften von Lithium-tetrakis(trimethylsilyl)aluminat-Komplexen (1979)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 112 (1979), S. 3934-3938 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Synthesis and Properties of Lithium Tetrakis(trimethylsilyl)aluminate ComplexesChlorotrimethylsilane reacts with aluminium and lithium in ether in the presence of mercury to form lithium tetrakis(trimethylsilyl)aluminate, coordinated with diethyl ether, tetrahydrofurane, or dimethoxyethane. Unsolvated lithium tetrakis(trimethylsilyl)aluminate results by repeated sublimation of the ether adduct. The IR, Raman, and NMR spectra are discussed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19791121217
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  • 5
    Electronic Resource
    Electronic Resource
    Die Kristallstruktur von Pentacarbonyl(tri-tert-butylphosphin)wolfram und Tricarbonyl(tri-tert-butylphosphin)nickelProfessor Bertold Reuter zum 60. Geburtstage am 30. Juli 1976 gewidmet (1976)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 426 (1976), S. 66-76 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Crystal Structure of Pentacarbonyl(tri-tert-butylphosphine)tungsten and of Tricarbonyl(tri-tert-butylphosphine)nickelThe crystal structures of pentacarbonyl(tri-tert-butylphosphine)tungsten and of tricarbonyl(tri-tert-butylphosphine)nickel have been determined from single crystal X-ray data. Both complexes crystallize with four molecules in an unit cell of symmetry P21/n for the tungsten complex and P21/a for the nickel compound. Parameters: (CO)5WP[C(CH3)3]3: monoclinic system, a = 14.514(12), b = 16.439(6), c = 8,957(2), β = 102.16(5)°; (CO)3NiP[C(CH3)3]3 monoclinic system, a = 14.708(10), b = 15.594(10), c = 8.327(9), β = 105.02(5)°.
    Notes: Die Kristallstrukturen von Pentacarbonyl(tri-tert-butylphosphin)wolfram und von Tricarbonyl(tri-tert-butylphosphin)nickel wurden röntgenographisch aus Diffraktometer-Einkristalldaten bestimmt. Beide Komplexe kristallisieren mit vier Molekülen in der Elementarzelle der Symmetrie P21/n für den Wolframkomplex und P21/a für die Nickelverbindung mit folgenden Parametern: (CO)5WP[C(CH3)3]3: monoklines System, a = 14,514(12), b = 16,439(6), c = 8,957(2), β = 102,16(5)°; (CO)3NiP[C(CH3)3]3: monoklines System, a = 14,708(10), b = 15,594(10), c = 8,327(9), β = 105,02(5)°.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19764260109
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  • 6
    Electronic Resource
    Electronic Resource
    Darstellung und Untersuchung von Phosphinkomplexen mit Aluminiumtrichlorid und AluminiumtriäthylProfessor Bertold Reuter zum 60. Geburtstage am 30. Juli 1976 gewidmet (1976)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 426 (1976), S. 99-106 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Investigation of Complexes of Phosphines with AlCl3 and AlEt3(t.-Bu)3P and (Me3Si)3P form similar adducts with AlCl3 and AlEt3 (t.-Bu = —C(CH3), Me = —CH3, Et = —C2H5). Analogous compounds are formed by reaction of (t.-Bu)2PSiMe3 with AlCl3 and AlEt3, and of (Me3Ge)3P and (Me3Sn)3 with AlEt3. The i.r., Raman, 1H-n.m.r. and 31P-n.m.r. spectroscopic data are reported and discussed.
    Notes: (t.-Bu)3P und (Me3Si)3P bilden mit AlCl3 und AlEt3 (t.-Bu = —C(CH3)3, Me = —CH3, Et = —C2H5) gleichartige, stabile Addukte. Analoge Verbindungen erhält man durch Umsetzung von (t.-Bu)2PSiMe3 mit AlCl3 und AlEt3 sowie von (Me3Ge)3P und (Me3Sn)3P mit AlEt3. Die IR-, Raman-, 1H-NMR- und 31P-NMR-Daten werden mitgeteilt und diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19764260113
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  • 7
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetallkomplexe. XXIII. Pentacarbonyl(organometallphosphin)chrom-, -molybdän-und -wolfram-Komplexe (1977)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 430 (1977), S. 51-60 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine Substituted Transition Metal Complexes. XXIII. Pentacarbonyl(organometalphosphine)chromium, Molybdenum, and Tungsten ComplexesHexacarbonyl-chromium, -molybdenum and -tungsten react under u.v. irradiation with tri(tert-butyl)-phosphine, di(tert-butyl)trimethylsilyl-, -germyl- and -stannylphosphine, tert-butylbis(trimethylsilyl-, -germyl- and -stannyl)phosphine as well as with tris(trimethylsilyl-, -germyl- and -stannyl)phosphine with displacement of one CO ligand and formation of the corresponding pentacarbonyl-organometalphosphine chromium, molybdenum and tungsten complexes. The i.r., Raman, 1H n.m.r., and 31P n.m.r. spectra of the complexes are discussed.
    Notes: Hexacarbonyl-chrom, -molybdän und -wolfram reagieren bei UV-Bestrahlung mit Tri(tert-butyl)phosphin, Di(tert-butyl)trimethylsilyl-, -germyl- bzw. -stannylphosphin, tert-Butylbis(trimethylsilyl-, -germyl- bzw. -stannyl)phosphin sowie mit Tris(trimethylsilyl-, -germyl- bzw. -stannyl)phosphin unter Abspaltung eines CO-Liganden und Bildung entsprechender Pentacarbonyl-organometallphosphin-chrom(0)-, -molybdän(0)- und -wolfram(0)-Komplexe. Die Infrarot-, Raman-, 1H-NMR- und 31P-NMR-Spektren werden diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19774300105
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  • 8
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetallkomplexe, VII. Organometallphosphin-tricarbonyl-nickel(0)-Komplexe (1970)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 103 (1970), S. 1383-1390 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine-substituted Transition Metal Complexes, VII. Organometalphosphinetricarbonylnickel(0) ComplexesThe reaction of tetracarbonyl nickel with tri(tert-butyl)phosphine, tris(trimethylsilyl)-, tris(trimethylgermyl)-, tris(trimethylstannyl)-, and tris(trimethylplumbyl)phosphine as well as with trimethylstannyldiphenylphosphine, bis(trimethylstannyl)phenylphosphine, and bis(diphenylphosphino)phenylarsine results in the elimination of one CO-ligand and the formation of corresponding organometalphosphinetricarbonylnickel(0) complexes. The i.r., 1H n.m.r., and 31P n.m.r. spectra are reported and discussed.
    Notes: Tetracarbonylnickel reagiert mit Tri(tert.-butyl)-phosphin, Tris(trimethylsilyl)-, Tris(trimethylgermyl)-, Tris(trimethylstannyl)- und Tris(trimethylplumbyl)-phosphin sowie mit Trimethylstannyl-diphenyl-phosphin, Bis(trimethylstannyl)-phenyl-phosphin und Bis(diphenylphosphino)-phenyl-arsin unter Abspaltung eines CO-Liganden und Bildung entsprechender Organometallphosphin-tricarbonyl-nickel(0)-Komplexe. Die Infrarot-, 1H-NMR-und 31P-NMR-Spektren werden mitgeteilt und diskutiert.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19701030510
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  • 9
    Electronic Resource
    Electronic Resource
    An INDO/S-CI treatment including spin-orbit interaction based on Rumer spin functions. Application to the hydrated cerium ion (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 545-555 
    Details
    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 examine the inclusion of spin-orbit effects within the Rumer configuration interaction technique and discuss its implementation in the spectroscopic version of the intermediate neglect of differential overlap model (INDO/S-CI). An efficient strategy for calculating excitation energies, transition moments, and Mulliken populations for Rumer-adapted functions is described. As an example, results are presented for the ground and excited states of the hydrated trivalent cerium ion [Ce(H2O)9]3+, which confirm the low energy assignments to 4ƒ → 5 d transitions split by some 10000 cm-1 through spin-orbit coupling and ligand field interaction. Comparisons are made between this technique and one that we have used previously that utilizes configuration interaction over double-group adapted linear combinations of determinants.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400848
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  • 10
    Electronic Resource
    Electronic Resource
    Eine einfache Synthese von Bis(trimethylsilyl)quecksilber (1979)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 112 (1979), S. 394-395 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A Simple Synthesis of Bis(trimethylsilyl)mercuryChlorotrimethylsilane reacts with mercury and aluminium in tetrahydrofuran with formation of bis(trimethylsilyl)mercury and other products. Bis(trimethylsilyl)mercury is easily isolated by sublimation from the reaction mixture.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19791120137
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