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  • 1980-1984  (258)
  • Inorganic Chemistry  (171)
  • Computational Chemistry and Molecular Modeling  (87)
  • 1
    Electronic Resource
    Electronic Resource
    31P- und 195Pt-NMR-Untersuchungen an Diplatin(I)-Komplexen des Typs [Pt2(μ-SPR2)2L2] (L = PR3, PhP(OPh)2, P(OPh)3, CNR)VIII. Mitteilung aus der Reihe Sekundäre Phosphinochalkogenide; VII. Mitteilung s. (1983)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 504 (1983), S. 117-127 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: 31P and 195Pt N.M.R. Investigations on Diplatinum (I) Complexes of the Type [Pt2(μ-SPR2)2L2] (L = PR3, PhP(OPh)2, P(OPh)3, CNR)31P-, 195Pt-chemical shifts and 195Pt-31P- resp. 31P-31P-coupling constants of a series of doubly bridged diplatinum(I) complexes are reported. 31P-coordination chemical shifts of the terminal ligands of complexes of type [Pt2(μ-SPR2)2(P′R3′)2] and some of the various coupling constants are strongly influenced by the π-acceptor strength of these ligands. J(195Pt-195Pt) is found to change the sign among the series of complexes investigated. Thermal singlett triplet exitation giving rise to the paramagnetism of these complexes observed by preliminary EPR-measurements and confirmed by EHT-calculations is deduced from the large values of 2J(P-P′) and 3J(P′P′) as well as the unusually high temperature dependence of some coupling constants and other NMR features. The chemical stability of the doubly bridged core, the coordination shifts of the bridging phosphorus atoms and EHT-calculations suggest a view of aromaticity of the [Pt2(μ-SPR2)2](M-M) unit of these complexes.
    Notes: Es werden 31P-, 195Pt-chemische Verschiebungen und 195Pt31P-Kopplungskonstanten einer Reihe von doppelt verbrückten Diplatin(I)-Komplexen mitgeteilt. 31P-koordinationschemische Verschiebungen der ternären Liganden von Komplexen des Typs [Pt2(μ-SPR2)2(P′R3′)2] und verschiedene Kopplungskonstanten werden stark von der π-Akzeptor-Stärke dieser Liganden beeinflußt. J(195P-195Pt) wird innerhalb der Reihe der untersuchten Komplexe mit wechselndem Vorzeichen gefunden. Aus den großen Werten von 2J(Pt-P′) und 3J(P′P′) sowie der ungewöhnlich starken Temperaturabhängigkeit einiger Kopplungskonstanten und anderen NMR-Eigenschaften wird auf Paramagnetismus dieser Komplexe aufgrund thermischer Singlett-Triplett-Anregung geschlossen, der in vorläufigen EPR-Messungen gefunden und durch EHT-Rechnungen gestützt wird. Die chemische Stabilität des doppelt verbrückten Kerns, die koordinationschemischen Verschiebungen der Brückenphosphoratome und EHT-Rechnungen weisen auf Aromatizität der [Pt2(μ-SPR2)2](M-M)-Einheit dieser Komplexe hin.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19835040915
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of triatomic interhalogens (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    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
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220220
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  • 3
    Electronic Resource
    Electronic Resource
    Calculation of excited-state properties of some small molecules: Comparative study of the CNDO/S and CNDO/2-vn-1 potential methods (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1695-1705 
    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 transition energy and geometry of the lowest excited (nπ*) singlet and triplet states of CO, CS, HNO, H2CO, HFCO, and F2CO molecules are calculated by CNDO/S and CNDO/2-VN-1 potential methods, and the results are compared with those of experimental and ab initio theoretical studies, wherever available. In the calculation of the vertical transition energy, the performance of the CNDO/S method is seen to be generally more satisfactory than that of the CNDO/2-VN-1 potential method, while the reverse is true for the excited-state geometry. The CNDO/S method as such fails to describe the geometry of the excited state, but a combined version (CNDO/S-2) of CNDO/S and CNDO/2, as well as the CNDO/2-VN-1 potential method is fairly successful in this regard.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230502
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  • 4
    Electronic Resource
    Electronic Resource
    Announcement (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1307-1307 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220612
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  • 5
    Electronic Resource
    Electronic Resource
    Comparative study of the structure and properties of ClF2 and Cl3 radicals by CNDO/2 and INDO methods (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 485-488 
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190312
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  • 6
    Electronic Resource
    Electronic Resource
    Selected valence electron split-shell MO calculations on Cu2, Ag2, and Au2 (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1237-1239 
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170618
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical studies of molecular adsorption on metal surfaces (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1083-1090 
    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 theoretical program in surface physics aiming at a description of different aspects of adsorption of atoms and molecules on metal surfaces is shortly reviewed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230332
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  • 8
    Electronic Resource
    Electronic Resource
    CNDO/2 and INDO studies of structure and relative stability of a series of HAB-HBA systems of mixed first- and second-row composition (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 665-669 
    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
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210312
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  • 9
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie der Halogensilan-Addukte. XVI. Darstellung, Eigenschaften, Kristall- und Molekülstruktur von Hexa(N,N-dimethylformamid)silicium(IV)-tetraiodid, [Si(OCHN(CH3)2)6]I4Professor Gerhard Fritz zum 65. Geburtstage am 14. Dezember 1984 gewidmet (1984)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 519 (1984), S. 42-52 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Halosilane Adducts. XVI. Synthesis, Properties, Crystal and Molecular Structure of Hexa(N,N-dimethylformamide)silicon(IV)-tetraiodideWhen SiI4 is reacted with DMF ionization of all SiI bonds occurs to give (2) (reaction of pure components) or (1) (CHCl3 solution). IR and 1H-NMR spectra are in accordance with the formation of the octahedral cation [Si · 6 DMF]4+, DMF being coordinated through the CO group. 1 is only slowly attacted by methanol or water DMF being liberated. 1 crystallizes in the monoclinic space group C2/c with 4 formula units per unit cell. The cation [Si · 6 DMF]4+ has 1 symmetry. DMF is coordinated to Si in trans-configuration with respect to NMe2 with donation by oxygen. SiO bond distances (175.4-177.2 pm) correspond to those of [Si(O2C6H4)3]2- and [Si(acac)3]+; an increase of the CO distances (126.1-128.9 pm) and decrease of the CN distances (126.4-129.1 pm) as compared to free DMF is observed. These changes and structural data are discussed.
    Notes: SiI4 reagiert mit DMF unter Ionisierung der SiI-Bindungen zu [Si · 6 DMF]I4 · 3 DMF (2) (ohne Lösungsmittel) bzw. [Si · 6 DMF]I4 (1) (in CHCl3). IR- und 1HNMR-Spektren sind in Übereinstimmung mit dem Vorliegen des oktaedrischen Kations [Si · 6DMF]4+ mit einer Koordination von DMF über die CO-Gruppe. Die Verbindung wird in Methanol oder Wasser nur langsam unter Freisetzung von DMF abgebaut. 1 kristallisiert monoklin in der Raumgruppe C2/c mit 4 Formeleinheiten pro Elementarzelle. Das oktaedrische Kation [Si · 6 DMF]4+ besitzt 1 Symmetrie. DMF ist über Sauerstoff an Si in trans-Konfiguration bezüglich der NMe2-Gruppe koordiniert. Die SiO-Abstände (175,4-177,2 pm) entsprechen denen von [Si(O2C6H4)3]2- und [Si(acac)3]+; die CO-Abstände sind länger (126,1-128,9 pm), die CN-Abstände sind kürzer (126,4 bis 129,1 pm) als im freien DMF. Diese Änderungen und Strukturdaten werden diskutiert.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19845191205
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  • 10
    Electronic Resource
    Electronic Resource
    Sekundäre Phosphinchalkogenide. VII. Synthese von Bis(tert.-butylphosphino)ethan, ButHPCH2CH2PHBut, und 1-tert.-Butylphosphino-2-diphenylphosphino-ethan, Ph2PCH2CH2PHBut, sowie deren sekundäre Phosphinchalkogenide (1983)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 504 (1983), S. 147-154 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Secondary Phosphine Chalcogenides. VII. Synthesis of Bis(tert.-butylphosphino)thane, ButHPCH2CH2PHBut, and 1-tert.-Butylphosphino-2-diphenylphosphinoethane, Ph2PCH2CH2PHBut, as well as their Secondary Phosphine ChalcogenidesThe reaction of Cl2PCH2CH2PCl2 with ButMgCl gives ButClPCH2CH2PClBut which is either hydrolysed to yield ButH(O)PCH2CH2P(O)HBut or reduced to give ButHPCH2CH2PHBut. This phosphine reacts with sulfur or selenium to give ButH(E)PCH2CH2P(E)HBut (E = S, Se).Treatment of Ph2PCH2CH2Cl with LiPHBut results Ph2PCH2CH2PHBut which is oxidized to give Ph2(E)PCH2CH2P(E)HBut (E = O, S, Se). The Ph2P group appears to be oxidized primarily. The compounds obtained are characterized by means of I.R. 1H and 31P-N.M.R. spectroscopy.
    Notes: Durch Reaktion von Cl2PCH2CH2PCl2 mit Bu1MgCl wird ButClPCH2CH2PClBut erhalten, das entweder zu ButH(O)PCH2CH2P(O)HBut hydrolysiert oder zu ButHPCH2CH2PHBut reduziert wird. Dieses PHosphin ergibt mit Schwefel bzw. Selen ButH(E)PCH2CH2P(E) HBut (E = S, Se).Ph2PCH2CH2Cl und LiPHBut setzen sich zu Ph2PCH2CH2PHBt um, das zu Ph2(E)PCH2CH2P(E)HBt (E = O, S, Se) oxidiert wird, wobei primär die PH2P-Gruppe reagiert. Die dargestellten Verbindungen werden mit Hilfe ihrer IR-, 1H- und 31P-Spektren charakterisiert.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19835040919
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