2016
DOI: 10.1002/cphc.201600348
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Charge Spreading in Deep Eutectic Solvents

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. Th… Show more

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Cited by 101 publications
(123 citation statements)
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“…Because hydrogen bonds were subject to many extensive discussions in literature, we show in Figure only for selected examples the corresponding combined distribution function for the hydrogen bonds between chloride and the cation as well as the EG. It is clear from these examples and from literature that the hydrogen bonds in the different DES are all very strong, because they exhibit an extremely directional behavior, i. e., angles a (Cl−H−O) are close to 180 degrees and the peaks extend only to 165 degrees. This is different for aprotic ionic liquids, see for example [51, 55, 56], where usually such a directionaly cannot be achieved, because the donor atom often is a carbon atom.…”
Section: Figurementioning
confidence: 99%
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“…Because hydrogen bonds were subject to many extensive discussions in literature, we show in Figure only for selected examples the corresponding combined distribution function for the hydrogen bonds between chloride and the cation as well as the EG. It is clear from these examples and from literature that the hydrogen bonds in the different DES are all very strong, because they exhibit an extremely directional behavior, i. e., angles a (Cl−H−O) are close to 180 degrees and the peaks extend only to 165 degrees. This is different for aprotic ionic liquids, see for example [51, 55, 56], where usually such a directionaly cannot be achieved, because the donor atom often is a carbon atom.…”
Section: Figurementioning
confidence: 99%
“…[2,3,[18][19][20] Calculations on DESs are rather sparse compared to experiments and often concentrate on the understanding of the hydrogen bonding behavior since a plethora of hydrogen bonds are available, examples are Refs. [5,18,[21][22][23][24].A very important kind of nanostructuring, namely, molecular ionic clusters within a complex and disordered hydrogen bonding network was observed by Edler and coworkers. [25][26][27] Biswas and coworkers found various type of aggregats depending on the anion and temperature.…”
mentioning
confidence: 97%
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“…More recently, a number of similar computational and experimental studies have been reported and reviewed. 10,15,[41][42][43][44][45][46][47][48] Nonetheless, bringing these solvents from moisture controlled laboratory experiments to practical industrial applications is a big challenge due to their hygroscopic nature. The presence of water in DESs is almost inevitable and impossible to eliminate.…”
Section: Introductionmentioning
confidence: 99%