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 2 10 to 1000 K are calculated using classical transition state theory with Eckart tunneling corrections, fitted in an expression k(T) = 6.14 x 10(-27) x T(4.70)e((153/T)) cm(3) molecule(-1) s(-1), and are in reasonable agreement with the available experimental values. (C) 2008 Elsevier B.V. All rights reserved.