Theoretical studies on the reaction mechanism of CF3CFCF2 with OH

Abstract Quantum mechanical calculations have been performed at the MCG3//M06-2X/aug-cc-pVDZ level to explore the OH-initiated oxidation of CF 3 CF CF 2 . The calculated results show that the CF 3 CF CF 2  + OH reaction occurs via addition–elimination mechanism, leading to products CF 3 CFCF(O), CF 3 C(O)CF 2 and HF. In the presence of O 2 /NO, the primary products are CF 3 C(O)F and CF 2 (O), in good agreement with the experimental observations.