Study of the potential energy surface of reactions in a system containing i-propyl and n-propyl radicals

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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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About the authors

A. H. Davtyan

Institute of Chemical Physics by A.B. Nalbandyan, National Academy of Sciences of Republic of Armenia

Email: arsentiev53@mail.ru
Armenia, Yerevan

Z. H. Manukyan

Institute of Chemical Physics by A.B. Nalbandyan, National Academy of Sciences of Republic of Armenia

Email: arsentiev53@mail.ru
Armenia, Yerevan

S. D. Arsentev

Institute of Chemical Physics by A.B. Nalbandyan, National Academy of Sciences of Republic of Armenia

Author for correspondence.
Email: arsentiev53@mail.ru
Armenia, Yerevan

L. A. Tavadyan

Institute of Chemical Physics by A.B. Nalbandyan, National Academy of Sciences of Republic of Armenia

Email: arsentiev53@mail.ru
Armenia, Yerevan

V. S. Arutyunov

Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences

Email: arsentiev53@mail.ru
Russian Federation, Moscow

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Supplementary files

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2. Fig. 1. Total energy diagram of intermediates relative to i-C3H7 calculated by the M062X/6-311+G(2d,p) method. TS1–TS6 are transition states; CH3CCH3-1 and CH3CCH3-2 are two conformers of dimethylcarbene.

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3. Fig. 2. Transition state of the isomerization reaction i-C3H7 → n-C3H7 calculated by the M062X/6-311+G(2d,p) method.

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4. Fig. 3. Spatial structures of free radicals localized on the PES of a system containing i-propyl and n-propyl radicals. The multiplicity of the molecular structure is indicated in brackets.

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