Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417576 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
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 1000Â K are calculated using classical transition state theory with Eckart tunneling corrections, fitted in an expression k(T)Â =Â 6.14Â ÃÂ 10â27Â ÃÂ T4.70e(153/T)Â cm3Â moleculeâ1Â s-1, and are in reasonable agreement with the available experimental values.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Linlin Zhang, Shujin Li,