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Two Faces of Water in the Formation and Stabilization of Multicomponent Crystals of Zwitterionic Drug-Like Compoundsстатья
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: 8 сентября 2021 г.
- Авторы: Surov Artem O., Vasilev Nikita A., Churakov Andrei V., Parashchuk Olga D., Artobolevskii Sergei V., Alatortsev Oleg A., Makhrov Denis E., Vener Mikhail V.
- Журнал: Symmetry
- Том: 13
- Номер: 3
- Год издания: 2021
- Издательство: MDPI
- Местоположение издательства: Basel, Switzerland
- Первая страница: 425
- Последняя страница: 425
- DOI: 10.3390/sym13030425
- Аннотация: Two new hydrated multicomponent crystals of zwitterionic 2-aminonicotinic acid with maleic and fumaric acids have been obtained and thoroughly characterized by a variety of experimental (X-ray analysis and terahertz Raman spectroscopy) and theoretical (periodic DFT calculations followed by Bader analysis of the crystalline electron density) techniques. It has been found that the Raman-active band in the region of 300 cm-1 is due to the vibrations of the intramolecular O-H...O bond in the maleate anion. The energy/enthalpy of the intermolecular hydrogen bonds was estimated by several empirical approaches. An analysis of the interaction networks reflects the structure-directing role of the water molecule in the examined multicomponent crystals. A general scheme has been proposed to explain the proton transfer between the components dur-ing the formation of multicomponent crystals in water. Water molecules were found to play the key role in this process, forming a “water wire” between the COOH group of the dicarboxylic acid and the COO– group of the zwitterion and the rendering crystal lattice of the considered multicomponent crystals.
- Добавил в систему: Венер Михаил Владимирович