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RAS Chemistry & Material ScienceХимическая физика Advances in Chemical Physics

  • ISSN (Print) 0207-401X
  • ISSN (Online) 3034-6126

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

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PII
10.31857/S0207401X24040065-1
DOI
10.31857/S0207401X24040065
Publication type
Article
Status
Published
Authors
A. G. Davtyan
  • Affiliation: Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences
Volume/ Edition
Volume 43 / Issue number 4
Pages
43-52
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.
Keywords
пропильные радикалы пропан пропилен окисление поверхность потенциальной энергии диаграмма энергетических уровней
Date of publication
15.09.2025
Year of publication
2025
Number of purchasers
0
Views
2

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