Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
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Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies. / Jørgensen, Solvejg; Andersen, Vibeke Friis; Nilsson, Elna Johanna Kristina; Nielsen, Ole John; Johnson, Matthew Stanley.
I: Chemical Physics Letters, Bind 490, Nr. 4-6, 2010, s. 116-122.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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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
Y1 - 2010
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.
U2 - 10.1016/j.cplett.2010.03.031
DO - 10.1016/j.cplett.2010.03.031
M3 - Journal article
VL - 490
SP - 116
EP - 122
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -
ID: 21086836