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

被引：6
作者：
Davtyan, A. H. [1 ]
Manukyan, Z. H. [1 ]
Arsentev, S. D. [1 ]
Tavadyan, L. A. [1 ]
Arutyunov, V. S. [2 ]
机构：
[1] Natl Acad Sci Republ Armenia, Nalbandyan Inst Chem Phys, Yerevan, Armenia
[2] Russian Acad Sci, Semenov Fed Res Ctr Chem Phys, Moscow, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2024年 / 18卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
propyl radicals; propane; propylene; oxidation; potential energy surface; energy level diagram; SET MODEL CHEMISTRY; LOW-TEMPERATURE OXIDATION; GAS-PHASE OXIDATION; EQUILIBRIUM GEOMETRIES; DENSITY FUNCTIONALS; PEROXY-RADICALS; COMBUSTION; MECHANISM; PROPANE; ETHYLENE;
D O I：
10.1134/S1990793124020209
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
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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收藏
页码：461 / 467
页数：7
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