Philippi Frederik, Rauber Daniel, Palumbo Oriele, Goloviznina Kateryna, McDaniel Jesse, Pugh David, Suarez Sophia, Fraenza Carla C, Padua Agilio, Kay Christopher W M, Welton Tom
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London White City Campus London W12 0BZ UK
Department of Chemistry, Saarland University Campus B2.2 Saarbrücken Germany.
Chem Sci. 2022 Aug 3;13(32):9176-9190. doi: 10.1039/d2sc03074h. eCollection 2022 Aug 17.
Ionic liquids are becoming increasingly popular for practical applications such as biomass processing and lithium-ion batteries. However, identifying ionic liquids with optimal properties for specific applications by trial and error is extremely inefficient since there are a vast number of potential candidate ions. Here we combine experimental and computational techniques to determine how the interplay of fluorination, flexibility and mass affects the transport properties of ionic liquids with the popular imide anion. We observe that fluorination and flexibility have a large impact on properties such as viscosity, whereas the influence of mass is negligible. Using targeted modifications, we show that conformational flexibility provides a significant contribution to the success of fluorination as a design element. Contrary to conventional wisdom, fluorination by itself is thus not a guarantor for beneficial properties such as low viscosity.
离子液体在生物质加工和锂离子电池等实际应用中越来越受欢迎。然而,由于存在大量潜在的候选离子,通过反复试验来确定具有特定应用最佳性能的离子液体效率极低。在这里,我们结合实验和计算技术,以确定氟化、柔性和质量之间的相互作用如何影响具有常见酰亚胺阴离子的离子液体的传输性质。我们观察到,氟化和柔性对诸如粘度等性质有很大影响,而质量的影响可以忽略不计。通过有针对性的修饰,我们表明构象柔性对氟化作为一种设计元素的成功起着重要作用。与传统观念相反,因此仅氟化本身并不能保证具有诸如低粘度等有益性质。