Abstract
The structure of 1 : 2 choline chloride : urea (reline) deep eutectic solvent has been determined, showing extensive hydrogen bonding between all species.
Highlights
Deep Eutectic Solvents (DESs) are a sub-category of ionic liquids (ILs), first reported in 2001 by Abbott et al.[1]
The mean R-factor value over the approximately 4000 iterations accumulated over the refinement procedure was 0.029, a comparatively low value indicating that the Empirical Potential Structure Refinement (EPSR) model is as objectively representative of the experimental data as it is possible for it to be.[39]
Despite being a useful tool for prediction of DES properties, our EPSR model suggests that the void size distribution from hole theory may not be true in the case of reline, and we suggest that the existence of spherical 4 Å diameter holes in this DES is unlikely when considering the strength of the intermolecular interactions
Summary
Deep Eutectic Solvents (DESs) are a sub-category of ionic liquids (ILs), first reported in 2001 by Abbott et al.[1]. The liquid structure of the archetypal Deep Eutectic Solvent (DES) reline, a 1 : 2 molar mixture of choline chloride and urea, has been determined at 303 K.
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