Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 10, Pages 3040-3044Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct200375v
Keywords
-
Funding
- DFG [1191]
- Max Planck Society
- HLRS Stuttgart
Ask authors/readers for more resources
Three different imidazolitun-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, and 1-ethyl-3-methylimidazolium dicyanamide, are investigated by Car-Parinello 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available