Charge‐Scaling Effect in Ionic Liquids from the Charge‐Density Analysis of N, N′‐Dimethylimidazolium Methylsulfate1. Issue 12 (20th February 2014)

• Record Type: Journal Article
• Authors: Beichel, Witali; Trapp, Nils; Hauf, Christoph; Kohler, Oliver; Eickerling, Georg; Scherer, Wolfgang; Krossing, Ingo
• Is Part Of: Angewandte Chemie international edition. Volume 53:Issue 12(2014)
• Page Start: 3143
• Page End: 3146
• Publication Date: 2014-02-20
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201308760
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 π_O→σ*_S‐O hyperconjugation.</p> </abstract>