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

Acikkalp E., Yildiz K., Yarligan S., Ogretir C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.536, pp.155-160, 2001 (SCI-Expanded) identifier identifier


The geometries. relative stabilities, proton affinities and ionization properties of some 2-substituted benzimizadole derivatives and their tired 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. (C) 2001 Elsevier Science B.V. All rights reserved.