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  • 2010-2014
  • 1975-1979  (446)
  • 1940-1944  (22)
  • 1935-1939  (101)
  • Inorganic Chemistry  (376)
  • Physical Chemistry  (98)
  • Computational Chemistry and Molecular Modeling  (95)
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Material
Years
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Molecular orbital study of molecular nitrogen fixation (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 485-500 
    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 model systems of molecular nitrogen fixation [N2 + H]⋅, [N2 + H]+, [N2 + H]-, [N2 + H2], [N2 + H2]+, and [N2 + H2]- were studied by the semiempirical INDO method. The study was based on the formal analogy between the catalytic reactions and the photochemical, radical, and ionic reactions on the other side. Symmetrical and donor-acceptor properties of necessary catalytic systems were proposed using the dependence of energy characteristics and electron structure on reaction coordinate. On the basis of this MO study we have proposed the appropriate symmetry types of catalysts for each of acceptable models of nitrogen fixation. For one of the proposed systems there was realised a model MO computation with explicit inclusion of atoms of transition metals (Fe, V).
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160307
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  • 2
    Electronic Resource
    Electronic Resource
    Extended Hückel theory of hydrogen-molecule interactions (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1021-1031 
    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: A computational technique within the Extended Hückel frame-work for the calculation of the hydrogen-molecule interaction energy is described. The procedure is ten times faster than the usual diagonalization procedure.The algorithm consists of transforming the generalized secular equation to give a bordered-diagonal matrix secular equation, which is solved by means of an efficient bisection technique.As an example, two problems are discussed: (i) glycine intra-molecular proton transfer process; (ii) interaction of the molecular fragments CH and OH.An atomic SCF Gaussian basis set was used instead of the usual Slater type basis set.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090609
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  • 3
    Electronic Resource
    Electronic Resource
    Untersuchungen zur Katalyse der Ammoniaksynthese und des Stickstoffisotopenaustausches durch Schichtverbindungen von Graphit mit Eisen, Ruthenium und Osmium (1977)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 428 (1977), S. 231-236 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Investigations on the Catalysis of Ammonia Synthesis and Nitrogen Isotope Exchange by Lamellar Compounds of Graphite with Iron, Ruthenium, and OsmiumThe catalytic activity of transition metal potassium-graphite lamellar compounds for the synthesis of ammonia from the elements and the catalysis of the equilibration by isotope exchange of the isotopic nitrogen molecules are shown to correlate. Connections between the state of metal in the catalyst exist with iron as metal which is shown by Mössbauer spectroscopy and the catalytic activity in relation to the potassium content.
    Notes: Die katalytische Aktivität von Übergangsmetall-Kalium-Graphitverbindungen bei der Synthese von Ammoniak aus den Elementen und bei der Einstellung des Isotopenaustauschgleichgewichts der isotopen Stickstoffmolekeln korrelieren miteinander. Im Falle von Eisen als Metall sind Beziehungen zwischen dem durch Mößbauer-Spektroskopie ermittelten Zustand des Metalls im Katalysator und der katalytischen Aktivität in Abhängigkeit vom Kaliumgehalt erkennbar.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19774280129
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  • 4
    Electronic Resource
    Electronic Resource
    The Crystal Structure of Potassium Dithioacetate (1975)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 415 (1975), S. 285-288 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Die Kristallstruktur von KaliumdithioacetatKaliumdithioacetat, KCH3CS2 wurde durch Reaktion von Dithioessigsäure mit K2CO3 in wäßriger Lösung dargestellt. Es kristallisiert orthorhombisch in der Raumgruppe Cmcm. Dimensionen der Elementarzelle: a = 7,689, b = 10,565, c = 6,490 Å, Z = 4. Koordinationszahl des Kaliums: 8. Die Strukturverfeinerung nach der Methode der kleinsten Quadrate ergab schließlich R = 0,097.
    Notes: Potassium dithioacetate KCH3CS2 was obtained by action of dithioacetic acid on potassium carbonate in aqueous solution. KCH3CS2 crystallizes orthorhombic within the space group Cmcm. The cell dimensions are: a = 7.689, b = 10.565, and c = 6.490 Å, Z = 4. The coordination number of potassium is 8. Structural refinement by least-squares method came to a final R = 0.097.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19754150313
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  • 5
    Electronic Resource
    Electronic Resource
    Über die Struktur der isomeren Chlor-anabasine (1935)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 68 (1935), S. 399-402 
    Details
    ISSN: 0365-9631
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19350680303
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  • 6
    Electronic Resource
    Electronic Resource
    Amidierungen mittels Natrium- and Kaliumamids in der Alkaloid-Reihe; über α- und α′-Amino-anabasine, IV. Mitteil.: Nitrierung des α′-Amino-anabasins (1935)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 68 (1935), S. 1247-1251 
    Details
    ISSN: 0365-9631
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19350680702
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  • 7
    Electronic Resource
    Electronic Resource
    Über die thermische Zersetzung der Silbersalze von Carbonsäuren, II. Mitteil.: Experimenteller Beweis des Reaktions-Mechanismus (1936)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 69 (1936), S. 257-265 
    Details
    ISSN: 0365-9631
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19360690210
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  • 8
    Electronic Resource
    Electronic Resource
    Clebsch-Gordan coefficients for chains of groups of interest in quantum chemistry (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 87-111 
    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 algebra of the representation of the special unitary group SU(2), the universal covering of the proper rotation group SO(3), is studied in a nonstandard basis. We are using a basis adapted to a chain of type SU(2) ⊃ … ⊃ G″ ⊃ G′ ⊃ G. The introduction of such a chain enables us to label, at least partially, the elements of the irreducible tensorial sets under SU(2) with irreducible representations of G, G″ G″, …. We are thus led to introduce the restriction SU(2) → … → G″ → G′ → G in the Wigner-Racah algebra of the group SU(2). The physical interest of this machinery lies in the fact that the double group of any point symmetry group belongs, up to an isomorphism, to the considered chain. The formalism described in this paper thus appears to be useful in molecular and solid-state calculations. It is particularly efficient in the fields of vibrational-rotational and electronic spectroscopy of molecules. In Appendix A the master formulae, principally the Wigner-Eckart-Racah theorem, for the Wigner-Racah algebra of a chain of compact topological groups (discrete or continuous) are briefly discussed. Lastly, a programme for computing Clebsch-Gordan coefficients for a chain SU(2) ⊃ … ⊃ G″ ⊃ G′ ⊃ G and numerical results for chains isomorphic to SU(2) ⊃ O′ ⊃ D′4 ⊃ D′2 are described in Appendix B.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100108
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  • 9
    Electronic Resource
    Electronic Resource
    Analysis of the space correlation factors in a MCSCF representation of LiH and Li2 molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 151-162 
    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 space correlation factor is studied in LiH and Li2 molecules, using MCSCF wave-functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals involved in excited configurations for the representation of the electronic correlation inside the chemical bond.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100113
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  • 10
    Electronic Resource
    Electronic Resource
    Conformational changes and excitation energy transfer in myosin-auramine O system (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 43-50 
    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: In the myosin-auramine O system 10 or 11 binding sites of auramine O on the rod-like part of myosin were discovered. The myosin fluorescence decreases with an increase in auramine O concentration. This is evidence of the excitation energy transfer from tryptophanyls situated near the binding sites to auramine O. The effective distance of energy transfer is 35 Å. It is suggested that the light meromyosin has binding sites with periodicities of 77-86 Å. Every binding site has a negative charge and hydrophobic locus.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160107
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