Reaction mechanism in the mechanochemical synthesis of dibenzophenazine: application of vibronic coupling density analysis

The reaction mechanism for mechanochemical synthesis of dibenzophenazine was theoretically investigated in terms of the vibronic coupling density, which describes the interactions between electrons and nuclear motions. The concept theoretically indicates experimentally observed reactive sites that cannot be explained by the conventional frontier orbital theory. The results of vibronic coupling density analysis suggested the difference between reaction mechanisms under thermal and mechanochemical conditions.