A theoretical study of substituent effects on tautomerism of 2-hydroxybenzimidazoles
JOURNAL OF MOLECULAR MODELING, cilt.9, sa.6, ss.390-394, 2003 (SCI-Expanded, Scopus)
- 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.