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Comprehensive theoretical studies on the reaction of 1-bromo-3,3,3- trifluoropropene with OH free radicals
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2013 (English)In: Molecules, ISSN 1420-3049, Vol. 18, no 7, 7873-7885 p.Article in journal (Refereed) Published
Abstract [en]

The potential energy surfaces (PES) for the reaction of 1-bromo-3,3,3- trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of theory. All the possible stationary and first-order saddle points along the reaction paths were verified by the vibrational analysis. The calculations account for all the product channels. Based on the calculated CCSD/aug-cc-pVDZ potential energy surface, the possible reaction mechanism is discussed. Six distinct reaction pathways of 1-bromo-3,3,3-trifluoropropene (BTP) with OH are investigated. The geometries, reaction enthalpies and energy barriers are determined. Canonical transition-state theory with Wigner tunneling correction was used to predict the rate constants for the temperature range of 290-3,000 K without any artificial adjustment, and the computed rate constants for elementary channels can be accurately fitted with three-parameter Arrhenius expressions. OH addition reaction channel and the H atom abstraction channels related to the carbon-carbon double bond are found to be the main reaction channels for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals while the products leading to CF3CHCH + BrOH and COHF 2CHCBrH + F play a negligible role.

Place, publisher, year, edition, pages
2013. Vol. 18, no 7, 7873-7885 p.
Keyword [en]
Potential energy surface, Quantum chemical calculations, Reaction mechanism, Reaction rate constants, Transition states
National Category
Chemical Sciences Biological Sciences
URN: urn:nbn:se:kth:diva-134157DOI: 10.3390/molecules18077873ISI: 000330300900034ScopusID: 2-s2.0-84880829300OAI: diva2:665004

QC 20140224

Available from: 2013-11-18 Created: 2013-11-18 Last updated: 2014-02-24Bibliographically approved

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