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

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

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

• Publication Type: Article / Article
• Volume: 536
• Publication Date: 2001
• Doi Number: 10.1016/s0166-1280(00)00620-5
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.155-160
• Eskisehir Osmangazi University Affiliated: No

Abstract

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.