title: Charge-scaling effect in ionic liquids from the charge-density analysis of N,N'-dimethylimidazolium methylsulfate.
abstract: The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical chargedensity 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.
authors.forename: Witali
authors.initials: W
authors.lastname: Beichel
authors.forename: Nils
authors.initials: N
authors.lastname: Trapp
authors.forename: Christoph
authors.initials: C
authors.lastname: Hauf
authors.forename: Oliver
authors.initials: O
authors.lastname: Kohler
authors.forename: Georg
authors.initials: G
authors.lastname: Eickerling
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Scherer
authors.forename: Ingo
authors.initials: I
authors.lastname: Krossing