Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Wim Buijs; Geert-Jan Witkamp; Maaike C. Kroon

doi:10.1155/2012/589050

International Journal of Electrochemistry (Jan 2012)

Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Wim Buijs,
Geert-Jan Witkamp,
Maaike C. Kroon

Affiliations

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
Geert-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
Maaike 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

DOI: https://doi.org/10.1155/2012/589050
Journal volume & issue: Vol. 2012

Abstract

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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.

Published in International Journal of Electrochemistry

ISSN: 2090-3529 (Print); 2090-3537 (Online)
Publisher: Wiley
Country of publisher: United Kingdom
LCC subjects: Science: Chemistry
Website: https://onlinelibrary.wiley.com/journal/2607

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