Email this article Potential Energy Surface for Oxidation of Indenyl C9H7
- Authors: Ghildina A.R.1,2, Mebel A.M.1,3, Azyazov V.N.1,2
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Affiliations:
- Samara National Research University
- Lebedev Physical Institute, Samara Branch
- Florida International University
- Issue: Vol 45, No 10 (2018)
- Pages: 291-294
- Section: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228766
- DOI: https://doi.org/10.3103/S1068335618100019
- ID: 228766
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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.
About the authors
A. R. Ghildina
Samara National Research University; Lebedev Physical Institute, Samara Branch
Email: azyazov@rambler.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086; ul. Novo-Sadovaya 221, Samara, 443011
A. M. Mebel
Samara National Research University; Florida International University
Email: azyazov@rambler.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086; SW 8th St, Miami, FL, 33199
V. N. Azyazov
Samara National Research University; Lebedev Physical Institute, Samara Branch
Author for correspondence.
Email: azyazov@rambler.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086; ul. Novo-Sadovaya 221, Samara, 443011
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