A theoretical study on the mechanism and dynamics of reactions (CF3)2CHOCH2F/(CF3)2CHOCHF2 with OH radical |
| |
Authors: | Chunzhang Wang Jinmiao Wen Hongqing He |
| |
Institution: | 1. Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, P.R. China;2. Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, P.R. China |
| |
Abstract: | The information related with the mechanism of reactions (CF3)2CHOCH2F + OH (R1) and (CF3)2CHOCHF2 + OH (R2) was explored theoretically at the BMC-CCSD//BMK/6-311 + G(d,p) level. Based on the optimised structures, energies, and other information, the rate constants were evaluated by the canonical variational transition-state theory with small curvature tunneling contributions in a temperature range of 220–2000 K. For each reaction, there are both hydrogen-abstraction and displacement channels. In addition, more than one hydrogen atom can be abstracted. The relationship between hydrogen abstraction and displacement, between different hydrogen-abstraction channels, and between reactions R1 and R2 are elucidated. |
| |
Keywords: | density functional theory direct dynamics method rate constants |
|
|