Theoretical aspects of bonding in silicon compounds

Abstract

Ab initio-calculated bond dissociation energies of 〉Si=Si〈 and 〉C=C〈 are discussed by means of atomic ionization energies and p-p(π) 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.