Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products

Solvejg Jørgensen; Henrik Grum Kjærgaard

doi:10.1021/jp910202n

Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products

Solvejg Jørgensen, Henrik Grum Kjærgaard

Kemisk Institut

51 Citationer (Scopus)

Abstract

The gas-phase hydrogen abstraction reaction between the HO radical and sulfur containing species in the absence and presence of a single water molecule is investigated theoretically. The sulfur containing species dimethyl sulfide, dimethyl sulfoxide, and dimethyl sulfone are considered. The calculations are carried out with a mixture of density function theory and second order Møller-Plesset perturbation theory. We find that the energy of the hydrated transition state structures for the hydrogen abstraction reactions is lowered compared to that of the nonhydrated ones. Furthermore, the energy difference between the reaction complex and the transition state is reduced when one water molecule is added. The atmospheric abundance of the different hydrated complexes is estimated in order to assess the relative importance of the possible reaction mechanisms.

Originalsprog	Dansk
Tidsskrift	Journal of Physical Chemistry A
Vol/bind	114
Sider (fra-til)	4857
Antal sider	4.865
ISSN	1089-5639
DOI	https://doi.org/10.1021/jp910202n
Status	Udgivet - 15 apr. 2010

Adgang til dokumentet

10.1021/jp910202n

Citationsformater

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title = "Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products",

abstract = "The gas-phase hydrogen abstraction reaction between the HO radical and sulfur containing species in the absence and presence of a single water molecule is investigated theoretically. The sulfur containing species dimethyl sulfide, dimethyl sulfoxide, and dimethyl sulfone are considered. The calculations are carried out with a mixture of density function theory and second order M{\o}ller-Plesset perturbation theory. We find that the energy of the hydrated transition state structures for the hydrogen abstraction reactions is lowered compared to that of the nonhydrated ones. Furthermore, the energy difference between the reaction complex and the transition state is reduced when one water molecule is added. The atmospheric abundance of the different hydrated complexes is estimated in order to assess the relative importance of the possible reaction mechanisms.",

author = "Solvejg J{\o}rgensen and Kj{\ae}rgaard, {Henrik Grum}",

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T1 - Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products

AU - Jørgensen, Solvejg

AU - Kjærgaard, Henrik Grum

PY - 2010/4/15

Y1 - 2010/4/15

N2 - The gas-phase hydrogen abstraction reaction between the HO radical and sulfur containing species in the absence and presence of a single water molecule is investigated theoretically. The sulfur containing species dimethyl sulfide, dimethyl sulfoxide, and dimethyl sulfone are considered. The calculations are carried out with a mixture of density function theory and second order Møller-Plesset perturbation theory. We find that the energy of the hydrated transition state structures for the hydrogen abstraction reactions is lowered compared to that of the nonhydrated ones. Furthermore, the energy difference between the reaction complex and the transition state is reduced when one water molecule is added. The atmospheric abundance of the different hydrated complexes is estimated in order to assess the relative importance of the possible reaction mechanisms.

AB - The gas-phase hydrogen abstraction reaction between the HO radical and sulfur containing species in the absence and presence of a single water molecule is investigated theoretically. The sulfur containing species dimethyl sulfide, dimethyl sulfoxide, and dimethyl sulfone are considered. The calculations are carried out with a mixture of density function theory and second order Møller-Plesset perturbation theory. We find that the energy of the hydrated transition state structures for the hydrogen abstraction reactions is lowered compared to that of the nonhydrated ones. Furthermore, the energy difference between the reaction complex and the transition state is reduced when one water molecule is added. The atmospheric abundance of the different hydrated complexes is estimated in order to assess the relative importance of the possible reaction mechanisms.

U2 - 10.1021/jp910202n

DO - 10.1021/jp910202n

M3 - Tidsskriftartikel

SN - 1089-5639

VL - 114

SP - 4857

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

ER -