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Updated: Jun 8, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
The quest for tetracoordinated halonium ions: a theoretical investigation
Tobias F Schneider1, Daniel B Werz
1Institut für Organische und Biomolekulare Chemie der Georg-August-Universität Göttingen, Tammannstr. 2, D-37077 Göttingen, Germany.
Abstract:
Di-, tri-, and tetravalent halonium ions have been investigated by theoretical means with respect to their geometries and their electronic structure using DFT as well as MP2 calculations. Even tricationic species where halides (F, Cl, Br, and I) are surrounded by an appropriate tetracationic hydrocarbon cage are calculated to be stable species. All halides show bonding interactions with all four cationic carbon centers.
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