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

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    Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products†
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    Copenhagen Center for Atmospheric Chemistry, Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark, and Department of Chemistry, University of Otago, P.O. Box 56, Dunedin 9054, New Zealand
    †Part of the special section “30th Free Radical Symposium”.
    ‡University of Copenhagen.
    §University of Otago.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 14, 4857–4863
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    https://doi.org/10.1021/jp910202n
    Published January 20, 2010
    Copyright © 2010 American Chemical Society
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    Abstract

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    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.

    Copyright © 2010 American Chemical Society

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    The energy profile and the stationary structure along the reaction path are shown for the out-of-plane and in-plane H-abstraction for DMS, DMSO, and DMSO2. We give details of the statistical mechanics calculation of Keq and results obtained with different ab initio methods. The calculated electronic energy, zero point vibrational energy, and vibrational frequencies are tabulated. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 14, 4857–4863
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp910202n
    Published January 20, 2010
    Copyright © 2010 American Chemical Society
    Request reuse permissions

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