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The Thermodynamic Characteristics of Formation of Organic Molecule Complexes with the Magnesium Ion in Water: The Results of Quantum-Chemical Modelingстатья
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: 18 июля 2013 г.
- Авторы: Grigoriev F.V., Golovacheva A.Yu, Romanov A.N., Kondakova O.A., Sulimov V.B.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 83
- Номер: 4
- Год издания: 2009
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 565
- Последняя страница: 574
- DOI: 10.1134/S0036024409040098
- Аннотация: The Gibbs energy Delta G(b) of formation of organic molecule complexes with the Mg(2+) ion in water was calculated on the basis of a two-stage scheme for the complex formation reaction. The first stage is ligand transfer from infinity into the second coordination sphere of the Mg(2+) ion, and the second stage is the dissociation of bonds between water molecules and the Mg(2+) ion and the formation of bonds between the ligand and Mg(2+). The contribution of the first reaction stage to Delta G(b) was calculated on the assumption that the ligand was a solid body with a charge or dipole moment (if the ligand was neutral). The contribution of the second stage to Delta G(b) was calculated using quantum-chemical modeling. The major contribution to Delta G(b) was made by a change in the internal energy of the complex as a result of the dissociation/formation of coordination bonds and a change in the electric component of the Gibbs energy of interaction between the magnesium ion and molecule with water when they formed a complex. The contribution of the nonpolar component of complex interaction with water was comparatively small. Accurate calculations of the contribution of vibrational degrees of freedom to Delta G(b) were also of importance.
- Добавил в систему: Кондакова Ольга Анатольевна