title: A theoretical study of substituent effects on tautomerism of 2-hydroxybenzimidazoles.
abstract: 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.
authors.affiliation: Faculty of Science and Arts, Chemistry Department, Osmangazi University, Eskisehir, Turkey, cogretir@ogu.edu.tr
authors.forename: Cemil
authors.initials: C
authors.lastname: Oğretir
authors.forename: Selma
authors.initials: S
authors.lastname: Yarligan
authors.forename: Halil
authors.initials: H
authors.lastname: Berber
authors.forename: Taner
authors.initials: T
authors.lastname: Arslan
authors.forename: Seda
authors.initials: S
authors.lastname: Topal
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D008962:Models, Theoretical; D008968:Molecular Conformation; D013237:Stereoisomerism
chemical_list: D001562:Benzimidazoles; C020359:2-hydroxybenzylbenzimidazole