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

被引：0
|
作者：
Cemil Öğretir
Selma Yarlıgan
Halil Berber
Taner Arslan
Seda Topal
机构：
[1] Osmangazi University,Faculty of Science and Arts, Chemistry Department
[2] Anadolu University,Faculty of Science, Chemistry Department
来源：
Journal of Molecular Modeling | 2003年 / 9卷 / 6期
关键词：
Substituted benzimidazoles; Aqueous phase; Semi-empirical calculations; Annular tautomerism; Chain tautomerism;
D O I：
10.1007/s00894-003-0150-0
中图分类号：
学科分类号：
摘要：
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.
引用
收藏
页码：390 / 394
页数：4
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