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|a eng
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|a Zhang, Hui
|e verfasserin
|4 aut
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|a Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br)
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|c 2012
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 29.05.2012
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|a Date Revised 27.10.2019
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a The multiple-channel reactions X + CF3CH2OCF3 (X = F, Cl, Br) are theoretically investigated. The minimum energy paths (MEP) are calculated 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 major reaction channels are calculated by canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction over the temperature range 200–2000 K. The theoretical three-parameter expressions for the three channels k1a(T) = 1.24 x 10(-15T1.24)exp(-304.81/T), k2a(T) = 7.27 x 10(-15T0.37)exp(-630.69/T), and k3a(T) = 2.84 x 10(-19T2.51)exp(-2725.17/T) cm3 molecule(-1) s(-1) are given. Our calculations indicate that hydrogen abstraction channel is only feasible channel due to the smaller barrier height among five channels considered
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|a Journal Article
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1 |
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|a Liu, Yang
|e verfasserin
|4 aut
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1 |
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|a Liu, Jing-Yao
|e verfasserin
|4 aut
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| 700 |
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|a Li, Ze-Sheng
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 6 vom: 05. März, Seite 685-90
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:33
|g year:2012
|g number:6
|g day:05
|g month:03
|g pages:685-90
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|d 33
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