Experimental Densities and Calculated Fractional Free Volumes of Ionic Liquids with Tri- and Tetra-substituted Imidazolium Cations,Journal of Chemical & Engineering Data

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Experimental Densities and Calculated Fractional Free Volumes of Ionic Liquids with Tri- and Tetra-substituted Imidazolium Cations
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2018-03-07 , DOI: 10.1021/acs.jced.7b01033
Shuwen Yue ₁ , John D. Roveda ₁ , Max S. Mittenthal ₁ , Matthew S. Shannon ₁ , Jason E. Bara ₁

Affiliation

Although it has been estimated that there are at least 1 million ionic liquids (ILs) that are accessible using commercially available starting materials, a great portion of the ILs that have been experimentally synthesized, characterized, and studied in a variety of applications are built around the relatively simple 1-n-alkyl-3-methylimidazolium ([C_nmim]) cation motif. Yet, there is no fundamental limitation or reason as to why tri- or tetra-functionalized imidazolium cations have received far less attention. Scant physical property data exist for just a few trifunctionalized imidazolium-based ILs and there is virtually no data on tetra-functionalized ILs. Thus, there are a broad experimental spaces on the “map” of ILs that are largely unexplored. We have sought to make an initial expedition into these “uncharted waters” and have synthesized imidazolium-based ILs with one more functional group(s) at the C(2), C(4), and/or C(5) positions of the imidazolium ring (as well as N(1) and N(3)). This manuscript reports the synthesis and experimental densities of these tri- and tetra-functionalized ILs as well as calculated densities and fractional free volumes from COSMOTherm. To the best of our knowledge, this is the first report of any detailed experimental measurements or computational studies relating to ILs with substitutions at the C(4) and C(5) positions.

中文翻译：

具有三和四取代的咪唑鎓阳离子的离子液体的实验密度和计算的分数自由体积

尽管据估计，至少有100万种离子液体（IL）可以使用市售的起始原料来获得，但围绕各种应用进行了实验合成，表征和研究的大部分ILs仍在使用中相对简单的1- n-烷基-3-甲基咪唑鎓（[C _nmim]）阳离子基序。然而，对于为什么三或四官能化的咪唑鎓阳离子受到较少关注没有根本的限制或原因。仅有很少的基于三官能化咪唑鎓的IL的物理性质数据存在，实际上没有关于四官能化IL的数据。因此，IL的“图”上存在广阔的实验空间，而这些空间在很大程度上尚待探索。我们试图对这些“未知水域”进行初步考察，并合成了基于咪唑鎓的IL，在其C（2），C（4）和/或C（5）位置带有一个或多个官能团。咪唑环（以及N（1）和N（3））。该手稿报告了这些三功能和四功能化IL的合成和实验密度，以及根据COSMOTherm计算得出的密度和自由体积分数。

更新日期：2018-06-03

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