Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembledстатьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 16 сентября 2020 г.
Аннотация:AbstractThe inner-crystal quantum electronic pressure is estimated for unstrained C6Cl6, C6Br6, and C6I6 crystals and for those under the external compression simulated from 1 to 20 GPa. The changes in its distribution are 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 stacking noncovalent interactions, as well as for covalent bonds. Under simulated external compression, the quantum electronic pressure in the intermolecular space drops opposite to the electron density grows, indicating the spatial areas of relatively less crystal resistance to external compression. The most compliant C6Сl6 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.