Quantum-chemical study of organic reaction mechanisms. XI.*1 Biologically active 4-substituted 1,2,4-triazoles from diformylhydrazine and aminophenols

Derivatives of 1,2,4-triazole exhibit antimicrobial, anticonvulsant, anti-inflammatory, immunomodulatory, and other types of activity, which makes it possible to create effective drugs on their basis. Understanding the reaction mechanism for the formation of triazoles helps to control the chemical process and conduct targeted synthesis. Quantum-chemical modeling of the mechanism of interaction of diformylhydrazine with o- and p-aminophenols was carried out using the combined approach CCSD (T)/6–31+G*//B3LYP/6–311++G**. The elementary stages of the reaction, possible intermediate compounds, and transition states have been established. The obtained results have been compared with the data from NMR spectroscopy.