Theoretical study on mechanisms and pathways of the atmospheric CF3O2 + BrO reaction

Abstract Using quantum chemistry methods, mechanisms and reaction pathways of the atmospheric CF 3 O 2  + BrO reaction have been investigated. The result indicates that the most important products include CF 3 OOOBr, CF 3 OOBrO and CF 3 O + BrOO in the atmospheric conditions below 300 K. While other products including CF 3 OBrO 2 , CF 2 O + FBrO 2 , CF 2 O + FOBrO, CF 2 O 2  + FOBr, CF 2 O + FOOBr, CF 3 OOBr + O( 3 P), CF 3 OBr + O 2 ( 1 Δ) and CF 3 O + OBrO are negligible due to high barriers and/or unstable formations. Moreover, some roles relative to hydrogen are found in the C X 3 O 2  + BrO ( X  = H and F) reactions; while halogen substitution makes a certain contribution to the CF 3 O 2  +  Y O ( Y  = Cl, Br and I) reactions.