Oxidation mechanism of aromatic peroxy and bicyclic radicals from OH-toluene reactions.

Abstract

Theoretical calculations have been performed to investigate mechanistic features of OH-initiated oxidation reactions of toluene. Aromatic peroxy radicals arising from initial OH and subsequent O(2) additions to the toluene ring are shown to cyclize to form bicyclic radicals rather than undergoing reaction with NO under atmospheric conditions. Isomerization… (More)

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