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

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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.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (grant no. 21133009), the Scientific Research Foundation of Haust (no. 2015QN012) and the Program for Science & Technology Innovation Talents in Universities of Henan Province (grant no.15HASTIT004).

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Authors and Affiliations

  1. School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan, 471000, People’s Republic of China

    Shuang Zhao, XinZhe Tian, YunLai Ren, JianJi Wang, JunNa Liu & YunLi Ren

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  1. Shuang Zhao
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  2. XinZhe Tian
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  3. YunLai Ren
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  4. JianJi Wang
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  5. JunNa Liu
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Correspondence to JianJi Wang.

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Zhao, S., Tian, X., Ren, Y. et al. A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide. J Mol Model 22, 195 (2016). https://doi.org/10.1007/s00894-016-3063-4

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  • DOI: https://doi.org/10.1007/s00894-016-3063-4

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