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

Solvejg Jørgensen; Vibeke Friis Andersen; Elna Johanna Kristina Nilsson; Ole John Nielsen; Matthew Stanley Johnson

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

Solvejg Jørgensen, Vibeke Friis Andersen, Elna Johanna Kristina Nilsson, Ole John Nielsen, Matthew Stanley Johnson

Kemisk Institut

19 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics Letters
Vol/bind	490
Sider (fra-til)	116-122
Antal sider	7
ISSN	0009-2614
Status	Udgivet - 26 apr. 2010

Citationsformater

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 et al.

I: Chemical Physics Letters, Bind 490, 26.04.2010, s. 116-122.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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

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.",

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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 -

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

Abstract

Fingeraftryk

Citationsformater