| Abstract
| - Quantum chemical calculations have been used to investigate the interaction between water molecules andionic liquids based on the imidazolium cation with the anions [Cl-], [Br-], [BF4-], and [PF6-]. The predictedgeometries and interaction energies implied that the water molecules interact with the Cl-, Br-, and BF4-anions to form X-···W (X = Cl or Br, W = H2O), 2X-···2W, BF4-···W, and W···BF4-···W complexes.The hydrophobic PF6- anion could not form a stable complex with the water molecules at the density functionaltheory (DFT) level. Further studies indicate that the cation could also form a strong interaction with thewater molecules. The 1-ethyl-3-methylimidazolium cation (Emim+) has been used as a model cation toinvestigate the interaction between a water molecule and a cation. In addition, the interaction between the ionpairs and the water was studied by using 1-ethyl-3-methylimidazolium chloride (Emim·Cl) as a model ionicliquid. The strengths of the interactions in these categories follow the trend anion−W > cation−W > ionpair−W.
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