On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3 ? n
F
n
(n = 1–3) |
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Authors: | Yue-meng Ji Ze-sheng Li Jing-yao Liu |
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Institution: | (1) Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, Jilin, 130023, People’s Republic of China |
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Abstract: | The potential energy surfaces of the reactions CHF2CH3 − n
F
n
(n = 1–3) + OH were investigated by MPWB1K and BMC-CCSD (single-point) methods. Furthermore, with the aid of canonical variational
transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were
calculated over a wide temperature range of 220–1,500 K. Agreement between the CVT/SCT rate constants and the experimental
values is good. Our results show that the order of rate constants is CHF2CH2F + OH > CHF2CHF2 + OH > CHF2CF3 + OH. For reaction CHF2CH2F + OH, the 1-H-abstraction channel dominates the reaction at the whole temperature, while 2-H-abstraction channel appears
to be competitive with the increase of temperature. |
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Keywords: | |
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