Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene

Hydrosilylation of triethoxysilane with the mixture of ortho- and para-divinylbenzene in the presen¬ce of Karstedt’s catalyst has been carried out and the corresponding product triethoxy(vinylphenethyl)silane have been obtained. The structure and composition of the obtained product were proved by means of determining molecular mass, molecular refraction, and 1H and 13C NMR spectra data. It was found that the addition reaction proceeds both in ortho-position as well as in para-position. Hydrosilylation proceeds both Markovnikov and anti-Markovnikov rule. Via quantum-chemical calculations using the non-empirical density functional theory (DFT) method, the possible direction of the reaction has been considered.