Deep eutectic solvents: similia similibus solvuntur?
Deep eutectic solvents: similia similibus solvuntur?
复制标题
DOI：
10.1039/c6cp08017k
复制
发表时间：
2017-02
期刊：
影响因子：
--
通讯作者：
Stefan Zahn
中科院分区：
文献类型：
--
作者：
Stefan Zahn
深共晶溶剂是一种有机化合物和具有深共晶熔点的盐的混合物，有望成为离子液体的廉价和环保替代品。对由尿素和氯化胆碱组成的混合物瑞林的从头算分子动力学模拟表明，不仅仅是氢键允许这两个组分之间存在类似的相互作用。氯离子和尿素的氧原子也在胆碱的阳离子核心附近表现出相似的空间分布，这是因为这两个原子上的电荷相似。由于多个相似相互作用的结果，在支持相似解假说的RELINE中不能观察到一起迁移的团簇。与以前的建议相反，胆碱的羟基与氢键受体的相互作用总体上是刚性的。快速的氢键受体动力学是由尿素的转位上的氢原子促进的，这是导致RELINE的低熔点的原因。
Deep eutectic solvents, mixtures of an organic compound and a salt with a deep eutectic melting point, are promising cheap and eco-friendly alternatives to ionic liquids. Ab initio molecular dynamics simulations of reline, a mixture consisting of urea and choline chloride, reveal that not solely hydrogen bonds allow similar interactions between both constituents. The chloride anion and the oxygen atom of urea also show a similar spatial distribution close to the cationic core of choline due to a similar charge located on both atoms. As a result of multiple similar interactions, clusters migrating together cannot be observed in reline which supports the hypothesis similia similibus solvuntur. In contrast to previous suggestions, the interaction of the hydroxyl group of choline with a hydrogen bond acceptor is overall rigid. Fast hydrogen bond acceptor dynamics is facilitated by the hydrogen atoms in the trans position to the carbonyl group of urea which contributes to the low melting point of reline.