Abstract
The energy pathways of possible decomposition and isomerization reactions of iso-propyl (i-C3H7) and n-propyl (n-C3H7) radicals have been studied by computational methods of quantum chemistry. 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 have been identified, and information has been 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 was constructed.
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