Linked Life Data

17285559

Source:http://linkedlifedata.com/resource/pubmed/id/17285559

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
7
pubmed:dateCreated
2007-3-28
pubmed:abstractText
The multiple-channel reactions Br + CH(3)SCH(3) --> products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-31+G(d,p) level, and energetic information is further refined by the G3(MP2) (single-point) theory. The rate constants for every reaction channels, Br + CH(3)SCH(3) --> CH(3)SCH(2) + HBr (R1), Br + CH(3)SCH(3) --> CH(3)SBr + CH(3) (R2), and Br + CH(3)SCH(3) -->CH(3)S + CH(3)Br (R3), are calculated by canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200-3000 K. The total rate constants are in good agreement with the available experimental data, and the two-parameter expression k(T) = 2.68 x 10(-12) exp(-1235.24/T) cm(3)/(molecule s) over the temperature range 200-3000 K is given. Our calculations indicate that hydrogen abstraction channel is the major channel due to the smallest barrier height among three channels considered, and the other two channels to yield CH(3)SBr + CH(3) and CH(3)S + CH(3)Br are minor channels over the whole temperature range.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
0192-8651
pubmed:author
pubmed:issnType
Print
pubmed:volume
28
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1153-9
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Theoretical study on the Br + CH3SCH3 reaction.
pubmed:affiliation
College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, People's Republic of China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't