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Molecules 2017, 22(12), 2140; doi:10.3390/molecules22122140

Theoretical Kinetic and Mechanistic Studies on the Reactions of CF3CBrCH2 (2-BTP) with OH and H Radicals

1
State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026, China
2
Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China
*
Author to whom correspondence should be addressed.
Received: 2 November 2017 / Revised: 24 November 2017 / Accepted: 29 November 2017 / Published: 6 December 2017
(This article belongs to the Section Theoretical Chemistry)
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Abstract

CF3CBrCH2 (2-bromo-3,3,3-trifluoropropene, 2-BTP) is a potential replacement for CF3Br; however, it shows conflicted inhibition and enhancement behaviors under different combustion conditions. To better understand the combustion chemistry of 2-BTP, a theoretical study has been performed on its reactions with OH and H radicals. Potential energy surfaces were exhaustively explored by using B3LYP/aug-cc-pVTZ for geometry optimizations and CCSD(T)/aug-cc-pVTZ for high level single point energy refinements. Detailed kinetics of the major pathways were predicted by using RRKM/master-equation methodology. The present predictions imply that the –C(Br)=CH2 moiety of 2-BTP is most likely to be responsible for its fuel-like property. For 2-BTP + OH, the addition to the initial adduct (CF3CBrCH2OH) is the dominant channel at low temperatures, while the substitution reaction (CF3COHCH2 + Br) and H abstraction reaction (CF3CBrCH + H2O) dominates at high temperatures and elevated pressures. For 2-BTP + H, the addition to the initial adduct (CF3CBrCH3) also dominates the overall kinetics at low temperatures, while Br abstraction reaction (CF3CCH2 + HBr) and β-scission of the adduct forming CF3CHCH2 + Br dominates at high temperatures and elevated pressures. Compared to 2-BTP + OH, the 2-BTP + H reaction tends to have a larger effect on flame suppression, given the fact that it produces more inhibition species. View Full-Text
Keywords: C3H2F3Br; halon replacement; addition; elimination; Ab initio calculation; rate coefficients C3H2F3Br; halon replacement; addition; elimination; Ab initio calculation; rate coefficients
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Bian, H.; Ye, L.; Sun, J. Theoretical Kinetic and Mechanistic Studies on the Reactions of CF3CBrCH2 (2-BTP) with OH and H Radicals. Molecules 2017, 22, 2140.

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