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Updated: Mar 29, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
Katharina Wendler1, Stefan Zahn2, Florian Dommert3
1Max-Planck-Institut für Polymerforschung , Ackermannweg 10, D-55128 Mainz, Germany.
Abstract:
Three different imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, and 1-ethyl-3-methylimidazolium dicyanamide, are investigated by Car-Parrinello simulations. A common behavior, such as a broad electric dipole moment distribution of the ions and a related high degree of locality, is found to characterize all these systems. Going beyond imidazolium-based systems, we found that even for the protic ionic liquid monomethyl ammonium nitrate, the same features hold. These results represent a strong support to the hypothesis of rattling ions in long-living ion cages proposed in the last years.
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