Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br)
Copyright © 2011 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 33(2012), 6 vom: 05. März, Seite 685-90 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 2011 Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 29.05.2012 Date Revised 27.10.2019 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |