Kinetics and mechanism for the H-for-X exchange process in the H + C6H5X reactions: A computational study

I. V. Tokmakov, Ming-Chang Lin

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The addition of H atoms to benzene and toluene and subsequent transformations were investigated using high level ab initio and density functional theory methods. Molecular structures and vibrational frequencies calculated at the B3LYP/6-311++G(d,p) level of theory were used in combination with adjusted G2M energetic parameters for RRKM rate constant calculations. Standard heats of formation for cyclohexadienyl and cyclohexadienyl, 6-methyl radicals calculated through isodesmic reactions amounted to 49.5 ± 2 and 42.9 ± 3 kcal/mol, respectively. Rate constants for various elementary reactions involved in the H-for-X exchange (X = D, CH3) were calculated and closely correlated with the available experimental kinetic data.

Original languageEnglish
Pages (from-to)633-653
Number of pages21
JournalInternational Journal of Chemical Kinetics
Issue number11
StatePublished - 1 Jan 2001

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