The Combination Reaction of CH₃ and C₆H₅O

Abstract

The kinetics and mechanism of the CH₃+C₆H₅O reaction have been examined by means of the RRKM theory and kinetic modelling . Both the high temperature shock tube data for the production of cresols and the low temperature branching ratios (for production of cresols against methylcyclohexadienones , CH₃C₆H₅O) derived from Mulcahy and Williams's data¹ on the pyrolysis of di -t-butyl peroxide and phenol mixtures could be reasonably accounted for by the mechanism:

           CH₃+C₆H₅O → CH₃C₆H₅O → o- and p-CH₃C₆H₄OH

+M→ CH₃C₆H₅O

The energy barrier for the thermal isomerization of CH₃C₆H₅O to cresols was estimated to be ~ 132 kJ mol^-1.