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A Theoretical Investigation of the Interactions between Water Molecules and Ionic Liquids
Abstract
Quantum chemical calculations have been used to investigate the interaction between water molecules and ionic liquids based on the imidazolium cation with the anions [Cl(-)], [Br(-)], [BF(4)(-)], and [PF(6)(-)]. The predicted geometries and interaction energies implied that the water molecules interact with the Cl(-), Br(-), and BF(4)(-0 anions to form X(-)...W (X = Cl or Br, W = H(2)O), 2X-...2W, BF(4)(-)...W, and W...BF(4)(-)...W complexes. The hydrophobic PF(6)(-) anion could not form a stable complex with the water molecules at the density functional theory (DFT) level. Further studies indicate that the cation could also form a strong interaction with the water molecules. The 1-ethyl-3-methylimidazolium cation (Emim(+)) has been used as a model cation to investigate the interaction between a water molecule and a cation. In addition, the interaction between the ion pairs and the water was studied by using 1-ethyl-3-methylimidazolium chloride (Emim x Cl) as a model ionic liquid. The strengths of the interactions in these categories follow the trend anion-W > cation-W > ion pair-W.
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Cites
Influence of chloride, water, and organic solvents on the physical properties of ionic liquids
Seddon, K. R., Stark, A., & Torres, M.-J. (2000) · Pure and Applied Chemistry · doi:10.1351/pac200072122275 · Cited by 2,293
Cammarata, L., Kazarian, S. G., Salter, P. A., & Welton, T. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b106900d · Cited by 1,441
Cited by
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
Hallett, J. P., & Welton, T. (2011) · Chemical Reviews · doi:10.1021/cr1003248 · Cited by 12,578
Biological Activity of Ionic Liquids and Their Application in Pharmaceutics and Medicine
Egorova, K. S., Gordeev, E. G., & Ananikov, V. P. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00562 · Cited by 1,649
The peculiar effect of water on ionic liquids and deep eutectic solvents
Ma, C., Laaksonen, A., Liu, C., Lu, X., & Ji, X. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00325d · Cited by 584
Dommert, F., Wendler, K., Berger, R., Delle Site, L., & Holm, C. (2012) · ChemPhysChem · doi:10.1002/cphc.201100997 · Cited by 277
Metadata
- Authors
- Wang, Y., Li, H., & Han, S.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-11-04
- Volume
- 110
- Issue
- 48
- Pages
- 24646-24651
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2037742656
- Cited by
- 230
- References
- 2
- FWCI
- 5.57
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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