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Assessment of The Macrocyclic Effect for The Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Methodстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
- Авторы: Varnek A.A., Wipff G., Solov’ev V.P., Solotnov A.F.
- Журнал: Journal of chemical information and computer sciences
- Том: 42
- Номер: 4
- Год издания: 2002
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 812
- Последняя страница: 829
- DOI: 10.1021/ci010318q
- Аннотация: The Substructural Molecular Fragments method (Solov’ev, V. P.; Varnek, A. A.; Wipff, G. J. Chem. Inf. Comput. Sci. 2000, 40, 847-858) was applied to assess stability constants (logK) of the complexes of crown-ethers, polyethers, and glymes with Na+, K+, and Cs+in methanol. One hundred forty-seven computational models including different fragment sets coupled with linear or nonlinear fitting equations were applied for the data sets containing 69 (Na+), 123 (K+), and 31 (Cs+) compounds. To account for the “macrocyclic effect” for crown-ethers, an additional “cyclicity”descriptor was used. “Predicted” stability constants both for macrocyclic compounds and for their open-chain analogues are in good agreement with the experimental data reported earlier and with those studied experimentally in this work. The macrocyclic effect as a function of cation and ligand is quantitatively estimated for all studied crown-ethers.
- Добавил в систему: Соловьев Виталий Петрович