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Title: The mechanism and rate constants for oxidation of indenyl radical C 9 H 7 with molecular oxygen O 2 : a theoretical study

Abstract

A theoretical study reveals the reaction mechanism of oxidation of the indenyl radical with molecular oxygen forming predominantly 1- H -inden-1-one + H under combustion conditions.

Authors:
 [1];  [1];  [1]; ORCiD logo [2]
  1. Samara University, Samara, Russia, Lebedev Physical Institute, Samara
  2. Samara University, Samara, Russia, Department of Chemistry and Biochemistry, Florida International University
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1507167
Grant/Contract Number:  
FG02-04ER15570
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Ghildina, A. R., Porfiriev, D. P., Azyazov, V. N., and Mebel, A. M.. The mechanism and rate constants for oxidation of indenyl radical C 9 H 7 with molecular oxygen O 2 : a theoretical study. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP01122F.
Ghildina, A. R., Porfiriev, D. P., Azyazov, V. N., & Mebel, A. M.. The mechanism and rate constants for oxidation of indenyl radical C 9 H 7 with molecular oxygen O 2 : a theoretical study. United Kingdom. doi:10.1039/C9CP01122F.
Ghildina, A. R., Porfiriev, D. P., Azyazov, V. N., and Mebel, A. M.. Tue . "The mechanism and rate constants for oxidation of indenyl radical C 9 H 7 with molecular oxygen O 2 : a theoretical study". United Kingdom. doi:10.1039/C9CP01122F.
@article{osti_1507167,
title = {The mechanism and rate constants for oxidation of indenyl radical C 9 H 7 with molecular oxygen O 2 : a theoretical study},
author = {Ghildina, A. R. and Porfiriev, D. P. and Azyazov, V. N. and Mebel, A. M.},
abstractNote = {A theoretical study reveals the reaction mechanism of oxidation of the indenyl radical with molecular oxygen forming predominantly 1- H -inden-1-one + H under combustion conditions.},
doi = {10.1039/C9CP01122F},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 3, 2020
Publisher's Accepted Manuscript

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Works referenced in this record:

Density?functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913