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Charge‐Scaling Effect in Ionic Liquids from the Charge‐Density Analysis of N,N′‐Dimethylimidazolium Methylsulfate |
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| Authors: | Dr Witali Beichel Dr Nils Trapp Dipl‐Phys Christoph Hauf Dipl‐Ing Oliver Kohler Dr Georg Eickerling Prof Dr Wolfgang Scherer Prof Dr Ingo Krossing |
| Institution: | 1. Institut für Anorganische und Analytische Chemie, Albert‐Ludwigs‐Universit?t Freiburg, Albertstrasse 21, 79104 Freiburg im Breisgau (Germany);2. Current address: ETH Zürich, Small Molecule Crystallography Center, Vladimir‐Prelog‐Weg 3, 8093 Zürich (Switzerland);3. Institut für Physik, Universit?t Augsburg, Universit?tsstrasse 1, 86135 Augsburg (Germany) |
| Abstract: | The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical charge‐density analyses of C1MIM]C1SO4] employing the quantum theory of atoms in molecules (QTAIM) approach. Integrated QTAIM charges of the experimental (calculated) charge density of the cation and anion resulted in non‐integer values of ±0.90 (±0.87) e. Efficient charge transfer along the bond paths of the hydrogen bonds between the imidazolium ring and the anion was considered as the origin of these reduced charges. In addition, a detailed QTAIM analysis of the bonding situation in the C1SO4]? anion revealed the presence of negative πO→σ*S‐O hyperconjugation. |
| Keywords: | charge density charge transfer ionic liquids QTAIM X‐ray diffraction |