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Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture

Spickermann, C. ; Thar, J. ; Lehmann, S.B.C. ; Zahn, S. ; Hunger, J. ; Buchner, Richard ; Hunt, P.A. ; Welton, T. ; Kirchner, B.


In this study we present the results of a first principles mol. dynamics simulation of a single 1-ethyl-3-methyl-imidazolium chloride [C2C1i.m.][Cl] ion pair dissolved in 60 water mols. We observe a preference of the in plane chloride coordination with respect to the cation ring plane as compared to the energetic slightly more demanding on top coordination. Evaluation of the different radial ...


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