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231223s2007 xx ||||| 00| ||eng c |
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|a pubmed24n0561.xml
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|a (DE-627)NLM168275546
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|a (NLM)17285559
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Zhang, Hui
|e verfasserin
|4 aut
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| 245 |
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|a Theoretical study on the Br + CH3SCH3 reaction
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|c 2007
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 04.05.2007
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|a Date Revised 15.11.2012
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|a published: Print
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|a Citation Status MEDLINE
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|a 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
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Bromides
|2 NLM
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|a Sulfuric Acid Esters
|2 NLM
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|a dimethyl sulfate
|2 NLM
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|a JW5CW40Z50
|2 NLM
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| 700 |
1 |
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|a Zhang, Gui-Ling
|e verfasserin
|4 aut
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|a Wang, Li
|e verfasserin
|4 aut
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|a Liu, Bo
|e verfasserin
|4 aut
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|a Yu, Xiao-Yang
|e verfasserin
|4 aut
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|a Li, Ze-Sheng
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 7 vom: 21. Mai, Seite 1153-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:28
|g year:2007
|g number:7
|g day:21
|g month:05
|g pages:1153-9
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|a GBV_USEFLAG_A
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|a AR
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|d 28
|j 2007
|e 7
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|h 1153-9
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