Show simple item record  

dc.contributor.authorKurten, Theo
dc.contributor.authorLane, Joseph R.
dc.contributor.authorJorgensen, Solvejg
dc.contributor.authorKjaergaard, Henrik G.
dc.coverage.spatialEnglanden_NZ
dc.date.accessioned2010-11-02T20:42:51Z
dc.date.available2010-11-02T20:42:51Z
dc.date.issued2010
dc.identifier.citationKurten, T., Lane, J.R., Jorgensen, S. & Kjaergaard, H.G. (2010). Nitrate radical addition–elimination reactions of atmospherically relevant sulfur-containing moleculesw. Physical Chemistry Chemical Physics, 12, 12833-12839.en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/4741
dc.description.abstractWe have used different computational methods, including B3LYP, CCSD(T)-F12 and CBS-QB3, to study and compare the addition–elimination reaction of the nitrate radical NO₃ with four sulfur-containing species relevant to atmospheric chemistry: hydrogen sulfide (H₂S), dimethyl sulfide [(CH₃)₂S], dimethyl sulfoxide [(CH3)₂SO] and sulfur dioxide (SO₂). We find that the reaction with (CH₃)₂SO to give NO₂ + (CH₃)₂SO₂ has a very low barrier, and is likely to be the dominant oxidation mechanism for (CH₃)₂SO in the atmosphere. In agreement with previous experimental data and computational results, we find that the reaction with H₂S and SO₂ is very slow, and the reaction with (CH₃)₂S is not competitive with the hydrogen abstraction route. The differences in reaction energetics and rates between the four species are explained in terms of stabilizing interactions in the transition states and differences in sulfur–oxygen bond strengths.en_NZ
dc.language.isoen
dc.publisherThe Royal Society of Chemistryen_NZ
dc.relation.urihttp://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/c0cp00383ben_NZ
dc.subjectchemistryen_NZ
dc.titleNitrate radical addition–elimination reactions of atmospherically relevant sulfur-containing moleculeswen_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1039/C0CP00383Ben_NZ
dc.relation.isPartOfPhysical Chemistry Chemical Physicsen_NZ
pubs.begin-page12833en_NZ
pubs.elements-id35430
pubs.end-page12839en_NZ
pubs.issue39en_NZ
pubs.volume12en_NZ


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record