title: A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide.
abstract: Density functional calculations have been used to investigate the interactions of 1-(2-hydroxyethyl)-3-methylimidazolium ([C2OHmim](+))-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 ([C2mim](+))-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.
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Zhao
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.
authors.forename: XinZhe
authors.initials: X
authors.lastname: Tian
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.
authors.forename: YunLai
authors.initials: Y
authors.lastname: Ren
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China. jwang@htu.cn.
authors.forename: JianJi
authors.initials: J
authors.lastname: Wang
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.
authors.forename: JunNa
authors.initials: J
authors.lastname: Liu
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People's Republic of China.
authors.forename: YunLi
authors.initials: Y
authors.lastname: Ren
keywords: Cosolvent; Density functional theory; Hydroxyl-functionalized; Ionic liquid