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

Abstract

Abstract 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.

Topics & Concepts