Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities
| Autor: | Koen Binnemans, Colin R. Janssen, Ben Thijs, Luc Van Meervelt, Simone Kossmann, Barbara Kirchner, Kris Driesen, Peter Nockemann, Kristof Van Hecke |
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| Rok vydání: | 2007 |
| Předmět: |
Aqueous solution
Hydrogen bond Intermolecular force Inorganic chemistry Charge density Surfaces Coatings and Films Lewis structure chemistry.chemical_compound symbols.namesake chemistry Ionic liquid Materials Chemistry symbols Density functional theory Physical and Theoretical Chemistry Choline chloride |
| Zdroj: | The Journal of Physical Chemistry B. 111:5254-5263 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | Choline saccharinate and choline acesulfamate are two examples of hydrophilic ionic liquids, which can be prepared 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 method consists of a silver-free metathesis reaction, followed by purification of the ionic liquid by ion-exchange chromatography. The crystal structures show a marked difference in hydrogen bonding between the two ionic liquids, although the saccharinate and the acesulfamate anions show structural similarities. The optimized structures, the energetics, and the charge distribution of cation-anion pairs in the ionic liquids were studied by density functional theory (DFT) and second-order (Møller-Plesset) perturbation theory calculations. The occupation 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. |
| Databáze: | OpenAIRE |
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