Theoretical aspects of bonding in silicon compounds |
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Authors: | R. Janoschek |
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Affiliation: | (1) Institut für Theoretische Chemie, Universität Graz, Mozartgasse 14, A-8010 Graz, Austria |
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Abstract: | Ab initio-calculated bond dissociation energies of Si=Si and C=C are discussed by means of atomic ionization energies and p-p() AO overlap. At the same time ring strain energies of C- as well as Si-rings are estimated by homodesmic reactions where, according to Baeyer, the two-membered rings C=C and Si=Si are chosen to be the first members of the respective series. Thus, a better understanding of the double bonds can be gained. In addition, the exceptional structural and spectroscopic behavior of the five-membered Si-ring is discussed. Finally, the strikingly different results obtained in computational studies of the initial step for polymerization of the systems O=C=O and O=Si=O are discussed. |
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Keywords: | Silicon compounds double bonds ring strain polymerization ab initio calculations |
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