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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Zhao S,Tian X,Ren Y,Wang J,Liu J,Ren Ydoi
10.1007/s00894-016-3063-4subject
Has Abstractpub_date
2016-08-01 00:00:00pages
195issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-3063-4journal_volume
22pub_type
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