Theoretical study of reaction mechanism for NCOÂ +Â HCNO

This figure shows the potential energy profile along the minimum energy pathways for the reaction of NCO + HNCO. Firstly, IM7 can be formed without an entrance barrier. Then the HCN + OCNO can be formed via TS7. Only a barrier of 14.90 kcal/mol needs to overcome for this process and the energy of TS7 is even 9.82 kcal/mol lower than that of the reactants. Consequently, further direct dissociation of OCNO to form the product CO + NO through the direct C-N bond cleavage via TS5(4).