The theoretical study on the mechanisms and pathways of the atmospheric CF3O2 + X (X = F, Cl) reactions

The pathways of CF3O2 reactions with atomic fluorine and chlorine are studied using quantum chemistry methods. The major products in the CF3O2 + Cl reaction are CF3OOCl, formed via association of initial reactants, and CF3O + ClO, formed via the fission of CF3OOCl on the singlet PES. For the CF3O2 + F reaction the major product is CF3OOF. TDDFT (Time-Dependent DFT) calculations indicate that CF3OOCl will readily undergo photolysis, CF3OOF will also undergo photolysis in the stratosphere.