SPECTROSCOPIC AND QUANTUM CHEMICAL STUDY OF THE PROPERTIES AND STRUCTURE OF 5-HYDROXYBENZIMIDAZOLE

The MNDO method has been used to calculate the heats of formation of six tautomeric forms of 5-hydroxybenzimidazole (1), their anionic and cationic forms, as well as the energetic, electronic, and structural characteristics of neutral, protonated, and deprotonated tautomers. According to the IR spectra, 1 exists in the crystalline state and in CCl4 and acetonitrile solution in the hydroxy form as two tautomers. A significant difference has been shown to exists in the EAS in acidic media of benzimidazoles, containing a benzene ring in the C2 position, as compared with the spectra of benzimidazoles with alkyl substituents in this position. Spectral characteristics are given which can be used to distinguish the mono- and dianionic forms of derivatives of 1.

Авторы
ZAITSEV B.E. , GAEVSKAYA A.V. , KUZNETSOV S.L. , KUZNETSOV Y.V. , STOLYAROVA L.G. , SMIRNOV L.D.
Редакторы
-
Издательство
PLENUM PUBL CORP / Springer-Verlag GmbH
Номер выпуска
7
Язык
Английский
Страницы
1200-1206
Статус
Опубликовано
Подразделение
-
Ссылка
-
Номер
-
Том
41
Год
1992
Организации
  • 1 Российский университет дружбы народов
Ключевые слова
HYDROXYBENZIMIDAZOLE; TAUTOMERS; PROTONATION; GEOMETRICAL AND ELECTRONIC STRUCTURES
Дата создания
19.10.2018
Дата изменения
10.03.2019
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/9658/