Theoretical study of the kinetics for the hydrogen abstraction of 1,1,1,2-tetrafluoroethane (HFC-134a) by hydroxyl radical

The hydrogen abstraction reaction of 1,1,1,2-tetrafluoroethane (HFC-134a) with hydroxyl radical is studied by theoretical calculations. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition state, and products are calculated using high-level ab initio methods. Rate constants for the temperatures from 210 to 1000 K are calculated using classical transition state theory with Eckart tunneling corrections, fitted in an expression k(T) = 6.14 × 10−27 × T4.70e(153/T) cm3 molecule−1 s-1, and are in reasonable agreement with the available experimental values.