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Updated: Dec 11, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in
Ekaterina Bartashevich1, Sergey Sobalev1, Yury Matveychuk1
1Research Laboratory of Multiscale Modelling of Functional Materials, South Ural State University, 76, Lenin ave., Chelyabinsk, 454080, Russian Federation.
Abstract:
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.
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