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A study of the atmospherically important reactions of dimethyl sulphide(DMS) with I2 and ICl using matrix isolation spectroscopy and electronic structure calculations

A study of the atmospherically important reactions of dimethyl sulphide(DMS) with I2 and ICl using matrix isolation spectroscopy and electronic structure calculations
A study of the atmospherically important reactions of dimethyl sulphide(DMS) with I2 and ICl using matrix isolation spectroscopy and electronic structure calculations
The reactions of dimethylsulfide (DMS) with molecular iodine (I2) and iodine monochloride (ICl) have been studied by infrared matrix isolation spectroscopy by co-condensation of the reagents in an inert gas matrix. Molecular adducts of DMS + I2 and DMS + ICl have also been prepared using standard synthetic methods. The vapour above each of these adducts trapped in an inert gas matrix gave the same infrared spectrum as that recorded for the corresponding co-condensation reaction. In each case, the infrared spectrum has been interpreted in terms of a van der Waals adduct, DMS : I2 and DMS : ICl, with the aid of infrared spectra computed for their minimum energy structures at the MP2 level. Computed relative energies of minima and transition states on the potential energy surfaces of these reactions were used to understand why they do not proceed further than the reactant complexes DMS : I2 and DMS : ICl. The main findings of this research are compared with results obtained earlier for the DMS + Cl2 and DMS + Br2 reactions, and the atmospheric implications of the conclusions are also considered.
1463-9076
2399-2407
Beccaceci, Sonya
379c1164-a987-4fc7-94ff-12646acdb02e
Armata, Nerina
ed45b88b-d263-4b12-a9b9-348cb8719fd4
Ogden, J. Steven
5a99fd42-75e7-4f7b-a347-ac2b1717b8b3
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Rhyman, Lydia
d025e9f5-e723-49fd-ad1c-0a0508e6eb8a
Ramsami, Ponnadurai
31185a3a-be22-4c59-ad49-fad4799abee4
Beccaceci, Sonya
379c1164-a987-4fc7-94ff-12646acdb02e
Armata, Nerina
ed45b88b-d263-4b12-a9b9-348cb8719fd4
Ogden, J. Steven
5a99fd42-75e7-4f7b-a347-ac2b1717b8b3
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Rhyman, Lydia
d025e9f5-e723-49fd-ad1c-0a0508e6eb8a
Ramsami, Ponnadurai
31185a3a-be22-4c59-ad49-fad4799abee4

Beccaceci, Sonya, Armata, Nerina, Ogden, J. Steven, Dyke, John M., Rhyman, Lydia and Ramsami, Ponnadurai (2012) A study of the atmospherically important reactions of dimethyl sulphide(DMS) with I2 and ICl using matrix isolation spectroscopy and electronic structure calculations. Physical Chemistry Chemical Physics, 14 (7), 2399-2407. (doi:10.1039/C2CP23392D).

Record type: Article

Abstract

The reactions of dimethylsulfide (DMS) with molecular iodine (I2) and iodine monochloride (ICl) have been studied by infrared matrix isolation spectroscopy by co-condensation of the reagents in an inert gas matrix. Molecular adducts of DMS + I2 and DMS + ICl have also been prepared using standard synthetic methods. The vapour above each of these adducts trapped in an inert gas matrix gave the same infrared spectrum as that recorded for the corresponding co-condensation reaction. In each case, the infrared spectrum has been interpreted in terms of a van der Waals adduct, DMS : I2 and DMS : ICl, with the aid of infrared spectra computed for their minimum energy structures at the MP2 level. Computed relative energies of minima and transition states on the potential energy surfaces of these reactions were used to understand why they do not proceed further than the reactant complexes DMS : I2 and DMS : ICl. The main findings of this research are compared with results obtained earlier for the DMS + Cl2 and DMS + Br2 reactions, and the atmospheric implications of the conclusions are also considered.

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Published date: 2012
Organisations: Chemistry

Identifiers

Local EPrints ID: 300080
URI: https://eprints.soton.ac.uk/id/eprint/300080
ISSN: 1463-9076
PURE UUID: 4f9fe1d1-98f5-4f75-9dbb-a26571b73c3f
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 20 Feb 2012 10:22
Last modified: 06 Jun 2018 13:17

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