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Author(s):   Kislov, V.V.; Mebel, A.M.
Title:   Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   3922 - 3931
Year:   2007
Reference type:   Journal article
Squib:   2007KIS/MEB3922-3931

Reaction:   Toluene + → Cyclohexadienyl, 6-methyl-
Reaction order:   2
Temperature:   300 - 3000 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format.0

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