Linked Life Data

20623699

Source:http://linkedlifedata.com/resource/pubmed/id/20623699

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2010-9-14
pubmed:abstractText
The multiple-channel reactions OH + CH(3)SCH(3) ? products, CF(3) + CH(3)SCH(3) ? products, and CH(3) + 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 MC-QCISD (single-point) method. The rate constants for eight reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling contribution over the temperature range 200-3000 K. The total rate constants are in good agreement with the available experimental data and the three-parameter expressions k(1) = 4.73 × 10(-16)T(1.89) exp(-662.45/T), k(2) = 1.02 × 10(-32)T(6.04) exp(933.36/T), k(3) = 3.98 × 10(-35)T(6.60) exp(660.58/T) (in unit of cm(3) molecule(-1) s(-1)) over the temperature range of 200-3000 K are given. Our calculations indicate that hydrogen abstraction channels are the major channels and the others are minor channels over the whole temperature range.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1096-987X
pubmed:author
pubmed:copyrightInfo
2010 Wiley Periodicals, Inc.
pubmed:issnType
Electronic
pubmed:day
30
pubmed:volume
31
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2794-803
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals.
pubmed:affiliation
Department of Chemistry, 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