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

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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.
OriginalsprogEngelsk
TidsskriftChemical Physics Letters
Vol/bind490
Udgave nummer4-6
Sider (fra-til)116-122
Antal sider7
ISSN0009-2614
DOI
StatusUdgivet - 2010

ID: 21086836