Chemical Physics Letters, Vol.490, No.4-6, 116-122, 2010
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
The reaction mechanism of hydrogen abstraction from methyl acetate by the hydroxyl radical is investigated theoretically. Four hydrogen abstraction reaction channels were found; the OH radical can abstract either the in-plane or the out-of-plane hydrogen atom on either the methyl group or the methoxy group of methyl acetate. There is a similar to 95% probability that the OH radical abstracts an out-of-plane hydrogen atom from the methoxy group. (C) 2010 Elsevier B.V. All rights reserved.