Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals
Abstract
:1. Introduction
2. Results and Discussion
Column heading | Species | ΔE(CCSD) | ΔE(DFT) | ZPE | ΔH298(CCSD) |
---|---|---|---|---|---|
Reactants | trans-CF3CHCBrH + OH | 0.0 | 0.0 | 34.9 | 0.0 |
Transition states | TS1 | 1.5 | −1.4 | 36.5 | 2.3 |
TS2 | 2.1 | −1.0 | 36.4 | 2.8 | |
TS3 | 11.1 | 3.5 | 32.8 | 8.4 | |
TS4 | 13.9 | 6.7 | 32.5 | 11.1 | |
TS5 | 42.3 | 36.5 | 36.5 | 42.6 | |
TS6 | 78.6 | 59.8 | 36.3 | 79.2 | |
Products | CF3CHC(OH)H +Br (P1) | −38.5 | −38.8 | 38.2 | −35.3 |
CF3CHCBr+H2O (P2) | −5.9 | −8.3 | 34.9 | −5.6 | |
CF3CCBrH+H2O (P3) | 0.0 | −3.3 | 34.5 | 0.1 | |
CF3CHCH+BrOH (P4) | 33.2 | 31.2 | 34.9 | 32.8 | |
COHF2CHCBrH+F (P5) | 13.9 | 16.0 | 37.1 | 15.9 |
2.1. Conformational Surface
2.2. Reaction Mechanism of Trans-CF3CHCBrH + OH
2.3. Reaction Rate Results
3. Computational Methods
4. Conclusions
Acknowledgments
Conflicts of Interest
References
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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. https://doi.org/10.3390/molecules18077873
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(7):7873-7885. https://doi.org/10.3390/molecules18077873
Chicago/Turabian StyleZhang, Meiling, Ce Song, and Yan Tian. 2013. "Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals" Molecules 18, no. 7: 7873-7885. https://doi.org/10.3390/molecules18077873