Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies

TY - JOUR

T1 - Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies

AU - Jørgensen, Solvejg

AU - Andersen, Vibeke Friis

AU - Nilsson, Elna Johanna Kristina

AU - Nielsen, Ole John

AU - Johnson, Matthew Stanley

PY - 2010/4/26

Y1 - 2010/4/26

N2 - 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.

AB - 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.

M3 - Journal article

SN - 0009-2614

VL - 490

SP - 116

EP - 122

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -