Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2

An extensive quantum chemical study of the potential energy surface (PES) for the possible pathways of the reaction of OH + CF3CFCH2 is reported. Critical points are optimized at the MP2(full)/6-311++G(d, p) level of theory, combined with single-point energy calculations at the CCSD(T)/6-311++G(d, p) level. The calculated results demonstrate that energetically accessible reaction pathway is the formation of CH3 + CF3C(O)F via the subsequent rearrangement and dissociation reaction starting from the adduct CF3CF(OH)CH2 (IM2). The theoretical rate constants are also calculated for the main reaction pathways using the transition state theory. The predicted values are in good agreement with the experimental results.