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  • Ab initio calculations  (1)
  • DFT calculations  (1)
  • 1
    Electronic Resource
    Electronic Resource
    The Detection of O=SiCl2 as an Intermediate During the Combustion Process of SiCl4 with O2 (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 1531-1535 
    Details
    ISSN: 1434-1948
    Keywords: SiCl4 Combustion ; OSiCl2 ; Matrix isolation ; Thermodynamic data ; DFT calculations ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: During the technical important combustion of SiCl4 with oxygen [SiCl4(g) + O2(g) = SiO2(s) + 2·Cl2(g)] many intermediates have been detected in the past. However, the presence of the primary species O=SiCl2 has been discussed controversially until today. With the help of matrix isolation technique we have now been successful to monitor O=SiCl2 via its IR spectrum. With the help of quantum chemical calculations the thermodynamic data have been calculated first. On this basis it was possible to find the optimal conditions to trap OSiCl2 from the high-temperature equilibrium. Furthermore it could be shown via IR spectroscopy and quantum chemical calculations, that the radical OSiCl does not play a significant role within this combustion process.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Difluorosilanethione F2Si=S by Flash Vacuum Thermolysis of (F3Si)2S and by Reaction of SiS with F2 - Matrix Studies and Ab initio Calculations (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 2013-2019 
    Details
    ISSN: 1434-1948
    Keywords: Ab initio calculations ; Flash pyrolysis ; Matrix isolation ; Silicon ; Multiple bonds ; IR spectroscopy ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Difluorosilanethione F2Si=S (1) has been synthesized by Flash Vacuum Pyrolysis of (F3Si)2S at ≥ 500 °C and trapped in an Ar matrix. Furthermore, 1 has been obtained by co-deposition of SiS and F2/Ar and by pyrolysis of a matrix-isolated SiS2-XeF2 complex under cryogenic conditions. All six vibrational fundamentals of 1 have been observed in the matrix IR spectrum. Ab initio calculations at the MP2 and CCSD(T) levels using large basis sets have been performed. These calculations have guided the detection of 1 and the vibrational assignment. The best estimate of the structure of 1 with C2v symmetry is: r(Si=S) 191.1(1) pm, r(SiF) 156.1(1) pm, ki(FSiF) 103.3(2)°.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
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    Paper (German National Licenses)
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