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Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3-, Br3-, I3-synthonsстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или ScopusДата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
- Авторы: Bartashevich Ekaterina, Sobalev Sergey, Matveychuk Yury, Tsirelson Vladimir
- Журнал: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
- Том: 76
- Номер: 4
- Год издания: 2020
- Издательство: International Union of Crystallography
- Местоположение издательства: United Kingdom
- Первая страница: 514
- Последняя страница: 523
- DOI: 10.1107/s2052520620006113
- Аннотация: The inner-crystal quantum electronic pressure was estimated for unstrained C6Cl6, C6Br6, and C6I6 crystals and for those under external compression simulated from 1 to 20 GPa. The changes in its distribution were analyzed for the main structural elements in considered crystals: for triangles of the typical halogen bonds assembled in Hal3-synthons, where Hal = Cl, Br, I; for Hal⋯Hal stacking interactions, as well as for covalent bonds. Under simulated external compression, the quantum electronic pressure in the intermolecular space reduces as the electron density increases, indicating spatial areas of relatively less crystal resistance to external compression. The most compliant C6Cl6 crystal shows the largest changes of quantum electronic pressure in the centre of Cl3-synthon while the deformation of rigid I3-synthon under external compression depends only on the features of I⋯I halogen bonds.
- Добавил в систему: Собалев Сергей Александрович