Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416808 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
The hydrogen abstraction reaction of 1,1-difluoroethane (HFC-152a) with OH radical is investigated by theoretical calculations. Equilibrium geometries and harmonic frequencies are calculated for all stationary points of three hydrogen abstraction reaction pathways at MP2/aug-cc-pVDZ level and the relative energies at CCSD(T)/6-311++G(d,p) level. The rate constants of each channel are evaluated using classical transition state theory with Eckart tunneling corrections over the temperature range of 200-1000 K. The overall rate constants are found to be in reasonable agreement with available experimental values. The results indicate that the α-H abstraction is the major reaction channel in the temperature range.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Linlin Zhang, Shujin Li,