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Updated: Nov 1, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Anionanion (MX3-)2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments
Rafał Wysokiński1, Wiktor Zierkiewicz1, Mariusz Michalczyk1
1Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. rafal.wysokinski@pwr.edu.pl.
Abstract:
The possibility that MX3- anions can interact with one another is assessed via ab initio calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions can engage in two different dimer types. In the bridged configuration, two X atoms engage with two M atoms in a rhomboid structure with four equal M-X bond lengths. The two monomers retain their identity in the stacked geometry which contains a pair of noncovalent MX interactions. The relative stabilities of these two structures depend on the nature of the central M atom, the halogen substituent, and the presence of solvent. The interaction and binding energies are fairly small, generally no more than 10 kcal mol-1. The large electrostatic repulsion is balanced by a strong attractive polarization energy.
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