Theoretical study on the reaction of CN radicals with CIO radicals by density functional theory

The reaction mechanism of CN radicals with CIO radicals has been studied theoretically using ab initio and density functional theory (DFT). The result shows that the main reaction path is the O atom in radical CIO attacks the C atom in radical CN to compose the intermediate 1 CIOCN. Three thermodynamically accessible prodncts, P-1(CO+CIN), P-3(NO+CCI), and P-4 (CINCO), were obtained from intermediate 1 through isomerization and decomposition reactions. P-4 is the primary product, and P-1 and P-3 are the secondary product. Compared with the singlet potential energy surface, the contribution of the triplet potential energy surface can be ignored.