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