Journal article

Authors list: Zahn, S; Kirchner, B; Mollenhauer, D

Publication year: 2016

Pages: 3354-3358

Journal: ChemPhysChem

Volume number: 17

Issue number: 21

DOI Link: https://doi.org/10.1002/cphc.201600348

Publisher: Wiley

Abstract: 

Ab initio molecular dynamic simulations reveal significantly reduced ion
charges in several choline‐based deep eutectic solvents, which are
cheap and eco‐friendly alternatives to ionic liquids. Increasing
hydrogen bond strength between the anion and the organic compound
enhances charge spreading from the anion to the organic compound while
the positive charge is stronger located at the cation. Nonetheless, the
negative charge transferred from chloride to urea in choline chloride
urea mixtures is negligible. Thus, it seems questionable if charge
delocalization occurring through hydrogen bonding between the halide
anion and the organic compound is responsible for the deep eutectic
melting point.

Harvard Citation style: Zahn, S., Kirchner, B. and Mollenhauer, D. (2016) Charge Spreading in Deep Eutectic Solvents, ChemPhysChem, 17(21), pp. 3354-3358. https://doi.org/10.1002/cphc.201600348

APA Citation style: Zahn, S., Kirchner, B., & Mollenhauer, D. (2016). Charge Spreading in Deep Eutectic Solvents. ChemPhysChem. 17(21), 3354-3358. https://doi.org/10.1002/cphc.201600348