A theoretical study of substituent effects on tautomerism of 2-hydroxybenzimidazoles

Ogretir C., Yarligan S., Berber H., Arslan T., Topal S.

JOURNAL OF MOLECULAR MODELING, cilt.9, sa.6, ss.390-394, 2003 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 9 Sayı: 6
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1007/s00894-003-0150-0
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.390-394
  • Anahtar Kelimeler: substituted benzimidazoles, aqueous phase, semi-empirical calculations, annular tautomerism, chain tautomerism
  • Anadolu Üniversitesi Adresli: Hayır

Özet

The geometries, relative stabilities of some 4(7) and 5(6) substituted 2-hydroxybenzimidazole derivatives were calculated with full geometry optimization using AM1 and PM3 in aqueous phase. With the exception of molecules 4, 6 and 7 for all the 4(7) and 5(6) substituted 2-hydroxybenzimidazole derivatives the 3H and keto forms were found to be favored.