The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential ene...The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential energy surfaces of reaction paths in the single state are lower than that in the triple state. The balance reaction: (CH3)3CONO(CH3)3CO?+NO, whose potential energy surface is the lowest in all the reaction paths, makes the probability of measuring (CH3)3CO? radical increase. So NO may be considered as a stabilizing reagent for the (CH3)3CO? radical.展开更多
文摘The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential energy surfaces of reaction paths in the single state are lower than that in the triple state. The balance reaction: (CH3)3CONO(CH3)3CO?+NO, whose potential energy surface is the lowest in all the reaction paths, makes the probability of measuring (CH3)3CO? radical increase. So NO may be considered as a stabilizing reagent for the (CH3)3CO? radical.
