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Study of amino- and pyridyl-containing zinc(II) and cadmium(II) complexes by molecular mechanics using a force field based on the Gillespie-Kepert modelстатья
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Melnikov V.L., Pletnev I.V.
- Журнал: Russian Chemical Bulletin
- Том: 46
- Номер: 7
- Год издания: 1997
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 1221
- Последняя страница: 1227
- DOI: 10.1007/BF02495917
- Аннотация: A new approach combining the molecular mechanics (MM) method and the Gillespie-Kepert model was applied to calculate the geometry and strain energy of zinc(II) and cadmium(II) complexes with amino-and pyridyl-containing ligands. High accuracy of calculations of the geometry was demonstrated for more than 20 complexes of these metals. Typical r.m.s. deviations between the calculated and experimental values (X-ray diffraction analysis) were 0.02 Angstrom for bond lengths, 2 degrees for bond angles, and 4 degrees for torsion angles. The size-match selectivity of several macrocycles and polydentate open-chain ligands was studied. Correlations between the calculated strain energies of metal complexes and the experimental values of their stability constants and enthalpies of formation are discussed.
- Добавил в систему: Плетнев Игорь Владимирович