(1) Department of Chemistry, Beijing Normal University, 100875 Beijing, China;(2) Department of Chemistry, Beihua University, 132013 Jilin, China
Abstract:
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.
