Title of article :
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
Author/Authors :
Jّrgensen، نويسنده , , Solvejg and Andersen، نويسنده , , Vibeke F. and Nilsson، نويسنده , , Elna J.K. and Nielsen، نويسنده , , Ole John and Johnson، نويسنده , , Matthew S.، نويسنده ,
Abstract :
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 ∼95% probability that the OH radical abstracts an out-of-plane hydrogen atom from the methoxy group.
