Structure isomerization of system «methylsilylene–silaethylene–silylcarbene»

Sidorov D.V., Kirilin A.D., Grunin А.А., Shavnev A.A.
UDC
544.122.2
DOI
10.18577/2307-6046-2023-0-9-32-40
Article PDF (Russian) (658.16 KB)
How to cite
Sidorov D.V., Kirilin A.D., Grunin А.А., Shavnev A.A. Structure isomerization of system «methylsilylene–silaethylene–silylcarbene» // Proceedings of VIAM. 2023. No. 9. DOI: 10.18577/2307-6046-2023-0-9-32-40. URL: https://test.viam.ru/en/journal/2023/9/3
Keywords
isomerization, quantum chemistry, methylsilylene, silaethylene, silylcarbene, thermodynamic parameters
Abstract

The article presents a theoretical study of the structure isomerization methylsilylene, silaethylene, silylcarbene. Calculation of the geometry dimensions in the researched isomers was performed non-empirical method according to theory of density functional, the second-order Meller–Plesset perturbation theory, coupled clusters. The calculation chemical reaction isomerization has shown the most likely a transitional state structure. We defined that silaethylene in singlet state has least energy.

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