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Direct Ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom
Hao Sun1, Hongqing He, Jingyao Liu
1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Street 5268, Changchun, Jilin 130024, P. R. China.
Abstract:
A direct ab initio dynamics method is used to investigate the hydrogen-abstraction reaction CH(3)CHF(2)+Cl. One transition state is located for alpha-H abstraction, and two are identified for beta-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 alpha-H abstraction over the whole temperature range. The calculated rate constants and branching ratios are both in good agreement with the available experimental values.
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