A Study of the Mechanism of Pyrolytic Decomposition of Methylsilane in the Gas Phase

The chemical reactions and mechanism of the pyrolytic decomposition of the isolated methylsilane molecule in the gas phase were theoretically studied. The thermodynamic parameters of the chemical reactions of decomposition of methylsilane (the changes in the energy, enthalpy, Gibbs energy, and entro...

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Bibliographic Details
Published inTheoretical foundations of chemical engineering Vol. 56; no. 4; pp. 554 - 559
Main Authors Sidorov, D. V., Kirilin, A. D., Shavnev, A. A., Petrogradskii, A. V.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.08.2022
Springer Nature B.V
Subjects
Chemical reactions
Chemistry
Chemistry and Materials Science
Decomposition reactions
Enthalpy
Industrial Chemistry/Chemical Engineering
Mathematical analysis
Perturbation theory
Technology of Polymer and Composite Materials
Vapor phases
molecular structure
methylsilane
chemical reaction
quantum chemical calculation
thermodynamic parameters
decomposition mechanism
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Summary:The chemical reactions and mechanism of the pyrolytic decomposition of the isolated methylsilane molecule in the gas phase were theoretically studied. The thermodynamic parameters of the chemical reactions of decomposition of methylsilane (the changes in the energy, enthalpy, Gibbs energy, and entropy) were calculated by a nonempirical method using the second-order Móller–Plesset perturbation theory and the basis set of atomic orbitals 6-31G including additional polarization functions. It was determined that the chemical reactions that occur by the 1,2-elimination mechanism are preferred.
ISSN:0040-5795
1608-3431
DOI:10.1134/S0040579522040169