甲基硅烷热解生成硅乙烯及甲基和硅基自由基的速率

IF 0.7 4区工程技术 Q4 ENGINEERING, CHEMICAL

Theoretical Foundations of Chemical Engineering Pub Date : 2024-12-16 DOI:10.1134/S0040579524700519

D. V. Sidorov, A. D. Kirilin, A. A. Shavnev

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引用次数: 0

摘要

对甲基硅烷在气相中热解形成硅乙烯、甲基和硅基的化学反应速率进行了量子化学研究。参与化学反应的化合物的几何形状和热力学特性是根据二阶默勒-普莱塞特扰动理论，在温度高达 2700 K 的条件下，以 6-31+G 为基础集，用原子序数法计算出来的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Rates of Formation of Silaethylene and the Methyl and Silyl Radicals by the Pyrolysis of Methylsilane

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Rates of Formation of Silaethylene and the Methyl and Silyl Radicals by the Pyrolysis of Methylsilane

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.

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来源期刊

Theoretical Foundations of Chemical Engineering 工程技术-工程：化工

CiteScore

1.20

自引率

25.00%

发文量

审稿时长

24 months

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.