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

  • Zhang L
  • Li S
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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)cm3molecule-1s-1, and are in reasonable agreement with the available experimental values. © 2008 Elsevier B.V. All rights reserved.

Author-supplied keywords

  • 1,1,1,2-Tetrafluoroethane
  • Ab initio
  • Hydroxyl radical
  • Kinetics

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  • Linlin Zhang

  • Shujin Li

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