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Bulletin of the Lebedev Physics Institute

, Volume 45, Issue 10, pp 291–294 | Cite as

Potential Energy Surface for Oxidation of Indenyl C9H7

  • A. R. Ghildina
  • A. M. Mebel
  • V. N. AzyazovEmail author
Article
  • 9 Downloads

Abstract

Ab initio calculations were performed to obtain local energy extrema, including an effect of reagents, intermediates, and reaction products on the potential energy surface for the C9H7+O2 reaction, playing a significant role in oxidation of polycyclic aromatic hydrocarbons at combustion conditions. The final products, determined as a result of the calculations are styrenyl radical C8H7+CO2, ortho-vinyl phenyl radical C8H7+CO2 and 1-H-inden-1-one C9H6O+OH, which is predicted to be the prevailing reaction product.

Keywords

indenyl combustion ab initio B3LYP/6-311G(d,p) level of theory potential energy surface PAH 

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Copyright information

© Allerton Press, Inc. 2018

Authors and Affiliations

  • A. R. Ghildina
    • 1
    • 2
  • A. M. Mebel
    • 1
    • 3
  • V. N. Azyazov
    • 1
    • 2
    Email author
  1. 1.Samara National Research UniversitySamaraRussia
  2. 2.Lebedev Physical Institute, Samara BranchRussian Academy of SciencesSamaraRussia
  3. 3.Florida International UniversityMiamiUSA

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