Abstract
The reaction mechanism of CN radicals with ClO 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 ClO attacks the C atom in radical CN to compose the intermediate 1 ClOCN. Three thermodynamically accessible prodncts, P1 (CO+ClN), P3 (NO+CCl), and P4 (ClNCO), were obtained from intermediate 1 through isomerization and decomposition reactions. P4 is the primary product, and P1 and P3 are the secondary product. Compared with the singlet potential energy surface, the contribution of the triplet potential energy surface can be ignored.
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Supported by the National Natural Science Foundation of China (Grant No. 20663048)
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Yang, Y., Huang, X. & Sun, C. Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory. Sci. China Ser. B-Chem. 52, 1973–1979 (2009). https://doi.org/10.1007/s11426-009-0256-z
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DOI: https://doi.org/10.1007/s11426-009-0256-z