Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
Research output: Contribution to journal › Journal article › Research › peer-review
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.
Original language | English |
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Journal | Chemical Physics Letters |
Volume | 490 |
Issue number | 4-6 |
Pages (from-to) | 116-122 |
Number of pages | 7 |
ISSN | 0009-2614 |
DOIs | |
Publication status | Published - 2010 |
ID: 21086836