Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities
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- 作者：Peter Nockemann ; Ben Thijs ; Kris Driesen ; Colin R. Janssen ; Kristof Van Hecke ; Luc Van Meervelt ; Simone Kossmann ; Barbara Kirchner ; Koen Binnemans
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：May 17, 2007
- 年：2007
- 卷：111
- 期：19
- 页码：5254 - 5263
- 全文大小：346K
- 年卷期：v.111,no.19(May 17, 2007)
- ISSN：1520-5207
文摘
Choline saccharinate and choline acesulfamate are two examples of hydrophilic ionic liquids, which can beprepared from easily available starting materials (choline chloride and a non-nutritive sweetener). The (eco)toxicity of these ionic liquids in aqueous solution is very low in comparison to other types of ionic liquids.A general method for the synthesis and purification of hydrophilic ionic liquids is presented. The methodconsists of a silver-free metathesis reaction, followed by purification of the ionic liquid by ion-exchangechromatography. The crystal structures show a marked difference in hydrogen bonding between the twoionic liquids, although the saccharinate and the acesulfamate anions show structural similarities. The optimizedstructures, the energetics, and the charge distribution of cation-anion pairs in the ionic liquids were studiedby density functional theory (DFT) and second-order (M
ller-Plesset) perturbation theory calculations. Theoccupation of the non-Lewis orbitals was considered to obtain a qualitative picture of the Lewis structures.The calculated interaction energies and the dipole moments for the ion pairs in the gas phase were discussed.
ller-Plesset) perturbation theory calculations. Theoccupation of the non-Lewis orbitals was considered to obtain a qualitative picture of the Lewis structures.The calculated interaction energies and the dipole moments for the ion pairs in the gas phase were discussed.