Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417210 | Journal of Molecular Structure: THEOCHEM | 2009 | 5 Pages |
Abstract
The hydrogen abstraction reaction of 1,1,1,2-tetrafluoroethane (HFC-134a) by chlorine radical is investigated by theoretical calculations. Equilibrium geometries and harmonic vibrational frequencies of the reactants, transition state, and products are calculated using high-level ab initio methods. Rate constants of forward and backward reactions for the temperatures from 200 to 1000Â K are calculated using classical transition state theory with Eckart tunneling correction, fitted in the expressions kf (T)Â =Â 1.19Â ÃÂ 10â23T3.93exp (â1110/T), and kb (T)Â =Â 8.86Â ÃÂ 10â24T3.32exp (â959/T)Â cm3Â moleculeâ1Â sâ1 for forward and backward reactions, respectively, and are in reasonable agreement with the available experimental values.
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Authors
Jian Li, Pengzhen Wu, Linlin Zhang, Shujin Li,