1. JCCT
  2. All Volumes and Issues
  3. Volume 16, Number 4, 2022
  4. Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene

Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene

JCCT.
2022;
Volume 16, Number 4
: pp. 499 - 506
https://doi.org/10.23939/chcht16.04.499
Authors:
  1. Omari Mukbaniani
  2. Tamara Tatrishvili
  3. Zurab Pachulia
  4. Levan Londaridze
  5. Nana Pirtskheliani
1
1 Iv. Javakhishvili Tbilisi State University, 2 Institute of Macromolecular Chemistry and Polymeric Materials, Iv. Javakhishvili Tbilisi State University
2
Iv. Javakhishvili Tbilisi State University, 2 Institute of Macromolecular Chemistry and Polymeric Materials, Iv. Javakhishvili Tbilisi State University
3
Sokhumi State University, Faculty of Natural Sciences, Mathematics, Technologies and Pharmacy
4
Department of Macromolecular Chemistry, Ivane Javakhishvili University, Institute of Macromolecular Chemistry and Polymeric Materials, Ivane Javakhishvili University
5
Institute of Macromolecular Chemistry and Polymeric Materials, Ivane Javakhishvili Tbilisi State University, Sokhumi State University, Faculty of Natural Sciences, Mathematics, Technologies and Pharmacy,

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.

Alkylation reaction
FTIR
1H and 13C NMR spectroscopy
DFT

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