Venkatraman Vishwesh, Lethesh Kallidanthiyil Chellappan
Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
Front Chem. 2019 Sep 3;7:605. doi: 10.3389/fchem.2019.00605. eCollection 2019.
The use of ionic liquids (ILs) in applications ranging from catalysis to reaction media in organic synthesis has been successfully demonstrated in several cases. For any given IL application, fundamental properties, such as viscosity, thermal stability, and toxicity have to be considered. Another property of interest is the polarity, which is a crucial indicator of solvent effects on chemical processes. Given the near-infinite combinations of cations and anions, experimental determination of solvatochromic parameters, such as the hydrogen-bond acidity and basicity, and dipolarity-polarizability is prohibitive. To address this, we evaluate the utility of alternative schemes based on parameters derived from COSMO-RS (COnductor-like Screening MOdel for Real Solvents) computations. The scheme is applied to a large library of yet-to-be-synthesized ionic liquids, to identify promising candidates for applications in biomass dissolution.
离子液体（ILs）在从催化到有机合成反应介质等一系列应用中的使用，已在多个案例中得到成功证明。对于任何给定的离子液体应用，都必须考虑诸如粘度、热稳定性和毒性等基本性质。另一个值得关注的性质是极性，它是溶剂对化学过程影响的关键指标。鉴于阳离子和阴离子几乎有无穷无尽的组合，通过实验测定诸如氢键酸度和碱度以及偶极-极化率等溶剂化显色参数是难以实现的。为了解决这个问题，我们基于从COSMO-RS（真实溶剂的导体类筛选模型）计算得出的参数，评估替代方案的效用。该方案应用于大量尚未合成的离子液体库，以识别在生物质溶解应用中具有潜力的候选物。
