Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article

The probable reaction mechanism for the reaction of excited nitrogen atom and chloromethane has been studied using the G2MP2 method. Based on the calculated reaction processes, the excited nitrogen atom will insert into the CCl bond firstly to form the intermediate trans-CH3NCl, which can subsequently decompose and isomerize to further products. The present result suggests that CH2NCl is the most feasible among all possible products. The reaction mechanisms for the N(2D)+CH3X (X=H, F, Cl) system are contrasted in detail.