Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6

L. V. Moskaleva, Ming-Chang Lin

Research output: Contribution to journalConference articlepeer-review

13 Scopus citations


The H + c-C5H6 reaction has been studied at the modified Gaussian-2 level of theory. Statistical theory calculations have been performed using a theoretical potential energy surface and molecular parameters. It has been shown that the reaction can occur by both the abstraction and the addition mechanisms. Theoretical rate constants have been calculated for the low-lying product channels and relative contributions of the addition and abstraction channels have been assessed. The previously neglected role of open-chain intermediates in the evaluation of the reaction kinetics has been suggested and the corresponding rate constants have been recommended for inclusion in the modeling of the H + c-C5H6 reaction.

Original languageEnglish
Pages (from-to)1319-1327
Number of pages9
JournalProceedings of the Combustion Institute
Issue number1
StatePublished - 1 Jan 2002
Event30th International Symposium on Combustion - Chicago, IL, United States
Duration: 25 Jul 200430 Jul 2004


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