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