Addition reactions of the phenyl radical with C2H2 and C2H4: Detailed kinetics and mechanism with first-principles calculations

I. V. Tokmakov*, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to conferencePaper

Abstract

The C6H5 + C2H2/C2H4 addition reactions and subsequent transformations were studied within a framework of the G2M composite method. The detailed search on the corresponding potential energy surfaces revealed that chemically activated adducts could undergo several isomerization pathways in competition with well-known deactivation and H-elimination channels. Thus formed isomeric (vinylic/aliphatic, aromatic and bicyclic) C8H7/C8H9 radicals could serve as active agents in the mass growth reactions with C2H2, C2H4, and other light unsaturated hydrocarbons and radicals. The latter processes are relevant to the PAH formation in hydrocarbon combustion. The mechanism of the C6H5 + C2H2/C2H4 addition reactions in different regimes and the implications to larger scale combustion modeling were discussed. Original is an abstract.

Original languageEnglish
Number of pages1
StatePublished - 1 Dec 2002
Event29th International Symposium on Combustion - Sapporo, Japan
Duration: 21 Jul 200226 Jul 2002

Conference

Conference29th International Symposium on Combustion
CountryJapan
CitySapporo
Period21/07/0226/07/02

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    Tokmakov, I. V., & Lin, M-C. (2002). Addition reactions of the phenyl radical with C2H2 and C2H4: Detailed kinetics and mechanism with first-principles calculations. Paper presented at 29th International Symposium on Combustion, Sapporo, Japan.