Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride,Journal of Chemical & Engineering Data

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Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-08-06 , DOI: 10.1021/acs.jced.0c00381
Meysam Aryafard _{1,

2} , Anis Karimi ₃ , Ali Reza Harifi-Mood ₃ , Babak Minofar _{1,

2}

Affiliation

Deep eutectic solvents (DESs) are recent solvents that have the basic characteristics close to ionic liquids, and they have been applied in several reactions. Adding molecular solvents especially water to DESs is beneficial in some cases such as biophysics and biochemistry. Therefore, understanding the effect of different solvents and preferred solvent is critical in binary mixtures. This work describes the principles to investigate the preferential solvation of probe dyes (4-nitroaniline, 4-nitroanisole, and Reichardt’s dye 30) in complex mixed solvents in detail. Experimental and theoretical studies were used to seek the preferential solvation of probes in aqueous solution of ethylene glycol–choline chloride (ethaline) and its components (aqueous solutions of ethylene glycol and choline chloride). Results confirmed that probes prefer to be solvated by ethaline and ethylene glycol. In detail, the microsphere solvation of probe dyes was analyzed, which confirmed fundamental roles of choline and ethylene glycol for synergism effects from ideal mixtures. In most of the mole fractions, probes prefer to be solvated in the order of components, namely, ethylene glycol and choline > water > chloride. Moreover, aggregation of solvents components around probes was calculated profoundly. Molecular dynamics simulations made it possible to understand which combinations of components in mixed solvents display preferential solvation. Also, as a minor goal, solvatochromic parameters in mentioned mixtures were discussed in the related section. Finally, density functional theory (DFT) calculations showed either bathochromic or hypsochromic shifts coming from changes in microsphere solvation and hydrogen bonding of probes with solvents.

中文翻译：

乙醇，乙二醇和氯化胆碱的水溶液中的分子动力学模拟，溶剂变色参数和优先溶剂化

深共熔溶剂（DES）是最近的一种溶剂，其基本特性接近于离子液体，并且已在多种反应中得到应用。在某些情况下，例如生物物理学和生物化学中，将分子溶剂（尤其是水）添加到DES中是有益的。因此，在二元混合物中，了解不同溶剂和优选溶剂的作用至关重要。这项工作详细描述了研究探针染料（4-硝基苯胺，4-硝基苯甲醚和Reichardt的染料30）在复杂混合溶剂中的优先溶剂化的原理。使用实验和理论研究来寻求探针在乙二醇-氯化胆碱（乙醇）及其成分（乙二醇和氯化胆碱的水溶液）中的优先溶剂化。结果证实，探针更喜欢被乙醇和乙二醇溶剂化。详细地，分析了探针染料的微球溶剂化，这证实了胆碱和乙二醇对于理想混合物的增效作用的基本作用。在大多数摩尔分数中，探针倾向于按成分顺序溶剂化，即乙二醇和胆碱>水>氯化物。此外，深刻地计算了探针周围溶剂组分的聚集。分子动力学模拟使我们有可能了解混合溶剂中的哪些组分组合显示出优先的溶剂化作用。另外，作为一个次要目标，将在相关章节中讨论上述混合物中的溶剂溶变色参数。最后，

更新日期：2020-09-10

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