Linked Life Data

16774215

Source:http://linkedlifedata.com/resource/pubmed/id/16774215

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
24
pubmed:dateCreated
2006-6-15
pubmed:abstractText
This study examines the initial oxidation routes of the three major reduced sulfur compounds (CH(3)SH, CH(3)SCH(3), and CH(3)SSCH(3)) by the nitrate radical using density functional and ab initio methods. Stationary points along each reaction pathway are examined using different levels of theory and basis sets to ensure the convergence of the results. Kinetics calculations follow on the determined reaction pathways to obtain the rate constants. This study shows that sulfur compounds exhibit a general trend of hydrogen abstraction following the formation of an initial sulfur-nitrate complex. The results are in agreement with experimental work on CH(3)SCH(3) and CH(3)SH, while refuting a proposal of several previous studies that oxygen addition is the dominant oxidation pathway in the case of CH(3)SSCH(3). The rate constants obtained from kinetics calculations are consistent with experimental findings and exhibit negative temperature dependence. Overall, this study confirms the importance of nitrate in the oxidation of reduced sulfur compounds in the atmosphere.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
22
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7682-9
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Reaction mechanisms and kinetics for the oxidations of dimethyl sulfide, dimethyl disulfide, and methyl mercaptan by the nitrate radical.
pubmed:affiliation
Department of Chemistry and Biochemistry, California State University, Fullerton, 92834, USA.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't