A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide

作者：Zhao, Shuang; Tian, XinZhe; Ren, YunLai; Wang, JianJi^*; Liu, JunNa; Ren, YunLi

来源：Journal of Molecular Modeling, 2016, 22(8): 195.

DOI：10.1007/s00894-016-3063-4

• Hydroxyl-functionalized
• Ionic liquid
• Density functional theory
• Cosolvent

Density functional calculations have been used to investigate the interactions of 1-(2-hydroxyethyl)-3-methylimidazolium ([C(2)OHmim](+))-based ionic liquids (hydroxyl ILs) with water (H2O), methanol (CH3OH), and dimethyl sulfoxide (DMSO). It was found that the cosolvent molecules interact with the anion and cation of each ionic liquid through different atoms, i.e., H and O atoms, respectively. The interactions between the cosolvent molecules and 1-ethyl-3-methylimizolium ([C(2)mim](+))-based ionic liquids (nonhydroxyl ILs) were also studied for comparison. In the cosolvent-[nonhydroxyl ILs] systems, a furcated H-bond was formed between the O atom of the cosolvent molecule and the C2-H and C6-H, while there were always H-bonds involving the OH group of the cation in the cosolvent-[hydroxyl ILs] systems. Introducing an OH group on the ethyl side of the imidazolium ring may change the order of solubility of the molecular liquids.

• 出版日期2016-8
• 单位河南大学