Kinetics of hydrogen abstraction reactions of CF3CHO, CF2ClCHO, CFCl2CHO and CCl3CHO with OH radicals: An ab initio study

This paper describes the results of an ab initio investigation on the hydro gen abstraction reaction between CXnY3-nCHO (X = F, Y = Cl and n = 0-3) and OH radical. Equilibrium geometries and transition-state structures have be en determined at the (U)MP2/6-311G(d,p) level. The barrier heights and heat s of reaction for the hydrogen abstraction reaction have then been estimate d 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 st andard transition state theory, taking into account the effect of tunneling across the barrier.