Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions
Corresponding Author
Wim Buijs
Laboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands tudelft.nl
Search for more papers by this authorGeert-Jan Witkamp
Laboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands tudelft.nl
Search for more papers by this authorMaaike C. Kroon
Separation Technology Group, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Den Dolech 2, 5612 AZ, P.O. Box 513, STO 1.22, 5600 MB Eindhoven, The Netherlands tue.nl
Search for more papers by this authorCorresponding Author
Wim Buijs
Laboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands tudelft.nl
Search for more papers by this authorGeert-Jan Witkamp
Laboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands tudelft.nl
Search for more papers by this authorMaaike C. Kroon
Separation Technology Group, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Den Dolech 2, 5612 AZ, P.O. Box 513, STO 1.22, 5600 MB Eindhoven, The Netherlands tue.nl
Search for more papers by this authorAbstract
Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
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