Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO

The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6-311++G** level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products: CH2O+CH3CN, CH2CHCN+H2O, CH3CHO+HCN, CH3CHO+HNC, and CH3CCH+HNO. The channel of C3H5￠+NO→ IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO+HCN is thermodynamically most favorable.