含 I-丙基和 N-丙基自由基体系中反应的势能面研究

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Russian Journal of Physical Chemistry B Pub Date : 2024-05-29 DOI:10.1134/S1990793124020209

A. H. Davtyan, Z. H. Manukyan, S. D. Arsentev, L. A. Tavadyan, V. S. Arutyunov

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引用次数: 0

摘要

摘要通过量子化学计算方法研究了异丙基（i-C3H7）和正丙基（n-C3H7）自由基可能发生的分解和异构化反应的能量路径。采用 B3LYP、M062X、MP2 和 CBS-QB3 方法对含有丙基自由基的体系的势能面上的静止点进行了定位。确定了丙基自由基异构化和分解过程中形成的一些中间化合物，并获得了它们的结构和热化学参数信息。在研究成果的基础上，构建了所研究体系的能级图。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Study of the Potential Energy Surface of Reactions in a System Containing I-Propyl and N-Propyl Radicals

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Study of the Potential Energy Surface of Reactions in a System Containing I-Propyl and N-Propyl Radicals

The energy pathways of possible decomposition and isomerization reactions of iso-propyl (i-C₃H₇) and n-propyl (n-C₃H₇) radicals are studied by computational methods of quantum chemistry. The B3LYP, M062X, MP2, and CBS-QB3 methods are used to localize stationary points on the potential energy surface of a system containing propyl radicals. A number of intermediate compounds formed during the isomerization and decomposition of propyl radicals are identified and information is obtained on their structure and thermochemical parameters. Based on the results of the research, a diagram of the energy levels of the system under consideration is constructed.

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来源期刊

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.