| Abstract: | Chemical reaction possibility was described quantitatively for the case of nitrotriazolam preparation with 2-clonazepam by using the data of two quantum chemical reactivity indices:net electrophilicity index and Wiberg bond order. Furthermore, relevant reaction mechanism was derived from the aspect of quantum chemistry. The results show that the indices used can quantitatively explain the chemical reactivity and reaction mechanism of the nitrotriazolam preparation. To validate the universal applicability of the proposed approach, the authors continued to use the quantum chemical reactivity indices to describe some classic chemical reactions, expecting to predict major issues related to physical organic chemistry, such as new chemical reactions and their mechanisms. |
