Theoretical studies on the reaction mechanism of CF3CFCF2 with OH

Quantum mechanical calculations have been performed at the MCG3//M06-2X/aug-cc-pVDZ level to explore the OH-initiated oxidation of CF3CFCF2. The calculated results show that the CF3CFCF2 + OH reaction occurs via addition–elimination mechanism, leading to products CF3CFCF(O), CF3C(O)CF2 and HF. In the presence of O2/NO, the primary products are CF3C(O)F and CF2(O), in good agreement with the experimental observations.