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Modeling of structure-activity relations. II. Calculation of electron donor and acceptor functions of active centers in the molecules of physiologically active compoundsстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.
- Авторы: Raevskii O.A., Grigor'ev V.Yu, Solov'ev V.P.
- Журнал: Khimiko-Farmatsevticheskii Zhurnal
- Том: 23
- Номер: 11
- Год издания: 1989
- Первая страница: 1294
- Последняя страница: 1300
- Аннотация: The process of developing empirical parameters for calcg. enthalpy of H-bonding, and free energy and entropy was examd. and thermodn. characteristics of H-bonding for several compds. contg. electron donor and acceptor active centers were calcd. in addn. to assocd. std. deviations. Two methods were used in calcn. and both gave similar results. The principle of multiplicative enthalpy and free energy was used for calcg. H-bond entropy for these electron donor and acceptor compds. Finally, a relation between biol. (fungicide) activity of phenols and their thermodn. electron-acceptor factors is demonstrated.
- Добавил в систему: Соловьев Виталий Петрович