Ab Initio Study of the Mechanism for the Reaction of CF₂ Radicals with OH

The reaction of difluorocarbene (CF 2 ) radicals with OH is studied by ab initio molecular orbital theory. The potential energy surface of the reaction system is explored with density functional theory (B3LYP) and second-order Møller−Plesset perturbation theory (MP2). The quadratic configuration interaction [QCISD(T)] method is used to compute the energetics. The mechanism of the reaction is proposed for the first time. It is found that the major products of the reaction are CF 2 O and H atoms. The products can be produced through the CF 2 OH or CHF 2 O intermediates involved in the reaction. The suggestion of CF 2 O as a product of the CF 2 + OH reaction is consistent with experiments.