Kinetics of hydrogen abstraction reactions of CF3CHO, CF2ClCHO, CFCl2CHO and CCl3CHO with OH Radicals: An ab initio study
- 1 January 2001
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 3 (18) , 3961-3966
- https://doi.org/10.1039/b104904f
Abstract
This paper describes the results of an ab initio investigation on the hydrogen abstraction reaction between CXnY3−nCHO (X = F, Y = Cl and n = 0–3) and OH radical. Equilibrium geometries and transition-state structures have been determined at the (U)MP2/6-311G(d,p) level. The barrier heights and heats of reaction for the hydrogen abstraction reaction have then been estimated from the single point calculations at the QCISD(T)/6-311G(d,p) level. The rate constant for hydrogen abstraction has been calculated by using the standard transition state theory, taking into account the effect of tunneling across the barrier.Keywords
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