A computational investigation of product channels in the CH3O2 + F reaction

The radical–radical reaction mechanisms of CH3O2 + F have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations reveal that the reaction should be taking place both on the singlet and triplet potential surfaces. On the singlet potential surface, the most favorable channel starts with a barrierless addition of F to CH3O2 leading to 1im2 (CH3OOF), and then the adduct 1im2 goes through an H transfer forming the products CH2OO and HF. On the triplet potential surface, DFT calculations show that the dominant products are CH2OO and HF.