Charge Spreading in Deep Eutectic Solvents.
Charge Spreading in Deep Eutectic Solvents.
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DOI：
10.1002/cphc.201600348
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发表时间：
2016-11
期刊：
影响因子：
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通讯作者：
Stefan Zahn;B. Kirchner;Doreen Mollenhauer
中科院分区：
文献类型：
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作者：
Stefan Zahn;B. Kirchner;Doreen Mollenhauer
从头算分子动力学模拟显示，显着降低离子电荷在几个胆碱基深共熔溶剂，这是廉价和环保的替代品离子液体。增加阴离子和有机化合物之间的氢键强度增强了电荷从阴离子向有机化合物的扩散，而正电荷更强地位于阳离子处。尽管如此，在氯化胆碱-尿素混合物中从氯化物转移到尿素的负电荷是可以忽略的。因此，它似乎是值得怀疑的，如果电荷离域发生通过氢键之间的卤素阴离子和有机化合物是负责深共晶熔点。
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.