A New Volume-Based Approach for Predicting Thermophysical Behavior of Ionic Liquids and Ionic Liquid Crystals.
A New Volume-Based Approach for Predicting Thermophysical Behavior of Ionic Liquids and Ionic Liquid Crystals.
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DOI：
10.1021/jacs.6b05174
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发表时间：
2016-08
影响因子：
15
通讯作者：
Y. Nelyubina;A. Shaplov;E. I. Lozinskaya;M. Buzin;Y. Vygodskii
中科院分区：
文献类型：
--
作者：
Y. Nelyubina;A. Shaplov;E. I. Lozinskaya;M. Buzin;Y. Vygodskii
基于体积的离子液体（IL）的熔点和其他性质的预测依赖于这些低熔点有机盐中离子体积的经验关系。在这里，我们报告了一个准确的方法，离子体积的巴德分区的电子密度从X射线衍射通过一个简单的数据库方法获得。对于一系列的1-十四烷基-3-甲基咪唑盐，不同的阴离子的体积被发现与熔点线性相关;较大的阴离子得到较低熔点的离子液体。基于体积的概念被转移到离子液晶（采用液晶中间相的IL，ILC），用于从其组分的知识预测其存在的域。对于1-烷基-3-甲基咪唑离子液体，离子体积与液晶中间相的出现及其稳定性的线性相关性被揭示，从而铺平了道路，合理设计的离子液体通过组合适当大小的离子。
Volume-based prediction of melting points and other properties of ionic liquids (ILs) relies on empirical relations with volumes of ions in these low-melting organic salts. Here we report an accurate way to ionic volumes by Bader's partitioning of electron densities from X-ray diffraction obtained via a simple database approach. For a series of 1-tetradecyl-3-methylimidazolium salts, the volumes of different anions are found to correlate linearly with melting points; larger anions giving lower-melting ILs. The volume-based concept is transferred to ionic liquid crystals (ILs that adopt liquid crystalline mesophases, ILCs) for predicting the domain of their existence from the knowledge of their constituents. For 1-alkyl-3-methylimidazolium ILCs, linear correlations of ionic volumes with the occurrence of LC mesophase and its stability are revealed, thus paving the way to rational design of ILCs by combining suitably sized ions.