Semiempirical gas phase study on tautomerizm of 2-hydroxy amino and mercapto benzimidazoles

Abstract The geometries, relative stabilities, proton affinities and ionization properties of some 2-substituted benzimizadole derivatives and their fixed forms. (i.e. model compounds in which proton migration is eliminated) were calculated with full geometry optimization using AM1, PM3, MNDO and MINDO/3 methods in gas phase. It was established that AM1 method correlates better with experimental data than that of PM3, MNDO, and MINDO/3 methods.