Abstract
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 CCl bond firstly to form the intermediate trans-CH 3NCl, which can subsequently decompose and isomerize to further products. The present result suggests that CH 2NCl is the most feasible among all possible products. The reaction mechanisms for the N( 2 D)+ CH 3 X (X=H, F, Cl) system are contrasted in detail.
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