Дослідження селективності бромування алкенільних тіоетерів 3-меркапто-1,2,4-триазолу

Abstract

It was investigated the main theoretical aspects of electrophilic heterocyclization of alkenyl thioethers of 3-mercapto-1,2,4-triazoles on example of bromination. We used the energetical model and method of frontier molecular orbitals for interpretation of experimental data early received by us. It was shown a good validation between experimental and theoretical calculation data for substituted alkenyl thioethers bromination only in course of usage of energetical calculation model. Than method of molecular orbitals gives good validation in course of all model substituted and unsubstituted alkenyl thioethers. That is why, we recommended to use method of frontier molecular orbitals for theoretical investigation of ionic cyclization for heterocyclic compounds.