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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. and Thar, J. and Lehmann, S.B.C. and Zahn, S. and Hunger, J. and Buchner, Richard and Hunt, P.A. and Welton, T. and Kirchner, B. (2008) Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture. Journal of Chemical Physics 129 (10), 104505/1-104505/13.

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Abstract

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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Item Type:Article
Date:2008
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > PD Dr. Richard Buchner
Identification Number:
ValueType
10.1063/1.2974098DOI
Keywords:ionic liq assocn water Car Parrinello MD simulation ethylmethylimidazolium chloride water assocn Car Parrinello MD simulation
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Georg Berger
Deposited On:08 Jun 2012 10:43
Last Modified:08 Jun 2012 10:43
Item ID:24768
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