Direct Ab Initio Dynamics Study on the Reaction of CH3CHF2 (HFC‐152a) with the Cl Atom |
| |
| Authors: | Hao Sun Dr. Hongqing He Dr. Jingyao Liu Prof. Zesheng Li Prof. Xiumei Pan Dr. Rongshun Wang Prof. |
| |
| Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Street 5268, Changchun, Jilin 130024, P. R. China;2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, P. R. China;3. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Jiefang Road 119, Changchun 13002, P. R. China |
| |
| Abstract: | A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction CH3CHF2+Cl. One transition state is located for α‐H abstraction, and two are identified for β‐H abstraction. The potential‐energy surface (PES) is obtained at the G3(MP2)//MP2/6‐311G(d, p) level. Furthermore, the rate constants of the three channels are evaluated by using canonical variational transition‐state theory (CVT) with small‐curvature tunneling (SCT) contributions over a wide temperature range of 200–2500 K. The dynamic calculations show that the reaction proceeds mainly by α‐H abstraction over the whole temperature range. The calculated rate constants and branching ratios are both in good agreement with the available experimental values. |
| |
| Keywords: | ab initio calculations hydrofluorocarbons kinetics radical reactions reaction mechanisms |
|
|
