Molecular‐orbital treatment of some heterocycles with three hetero‐atoms and their benzo‐derivatives

Abstract

Molecular-orbital calculations, using the INDO procedures, were carried out on the tautomers of 1,2,4-triazole and its benzo-derivative as well as on 1,2,5-oxadiazole and its benzo-derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound.