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Molecules 2013, 18(7), 7873-7885; doi:10.3390/molecules18077873

Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals

1
School of Biomedical Engineering, Tianjin Medical University, Tianjin 300070, China
2
College of Basic Medical Sciences, Tianjin Medical University, Tianjin 300070, China
3
Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China
4
Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, Stockholm SE-10691, Sweden
5
School of Science, Anhui Agricultural University, Hefei 230036, Anhui, China
*
Author to whom correspondence should be addressed.
Received: 16 May 2013 / Revised: 18 June 2013 / Accepted: 20 June 2013 / Published: 4 July 2013
(This article belongs to the Special Issue Computational Chemistry)
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Abstract

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 COHF2CHCBrH + F play a negligible role.
Keywords: quantum chemical calculations; reaction mechanism; transition states; potential energy surface; reaction rate constants quantum chemical calculations; reaction mechanism; transition states; potential energy surface; reaction rate constants
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MDPI and ACS Style

Zhang, M.; Song, C.; Tian, Y. Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals. Molecules 2013, 18, 7873-7885.

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