{"title":"Rates of Formation of Silaethylene and the Methyl and Silyl Radicals by the Pyrolysis of Methylsilane","authors":"D. V. Sidorov, A. D. Kirilin, A. A. Shavnev","doi":"10.1134/S0040579524700519","DOIUrl":null,"url":null,"abstract":"<div><p>A quantum chemical study of the rates of chemical reactions of formation of silaethylene and the methyl and silyl radicals by the pyrolysis of methylsilane in the gas phase was performed. The geometry and thermodynamic characteristics of the compounds participating in the chemical reactions were calculated by an ab initio method according to the second-order Møller–Plesset perturbation theory with the 6–31+G basis set at temperatures up to 2700 K. The equilibrium constants and rates of the studied reactions were calculated, and so were the pre-exponential factor and activation energy for the Arrhenius equation.</p></div>","PeriodicalId":798,"journal":{"name":"Theoretical Foundations of Chemical Engineering","volume":"58 2","pages":"308 - 315"},"PeriodicalIF":0.7000,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Theoretical Foundations of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1134/S0040579524700519","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
A quantum chemical study of the rates of chemical reactions of formation of silaethylene and the methyl and silyl radicals by the pyrolysis of methylsilane in the gas phase was performed. The geometry and thermodynamic characteristics of the compounds participating in the chemical reactions were calculated by an ab initio method according to the second-order Møller–Plesset perturbation theory with the 6–31+G basis set at temperatures up to 2700 K. The equilibrium constants and rates of the studied reactions were calculated, and so were the pre-exponential factor and activation energy for the Arrhenius equation.
期刊介绍：
Theoretical Foundations of Chemical Engineering is a comprehensive journal covering all aspects of theoretical and applied research in chemical engineering, including transport phenomena; surface phenomena; processes of mixture separation; theory and methods of chemical reactor design; combined processes and multifunctional reactors; hydromechanic, thermal, diffusion, and chemical processes and apparatus, membrane processes and reactors; biotechnology; dispersed systems; nanotechnologies; process intensification; information modeling and analysis; energy- and resource-saving processes; environmentally clean processes and technologies.
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