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, cilt.536, ss.155-160, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 536
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(00)00620-5
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.155-160
  • Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

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.