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

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 a...

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Bibliographic Details
Published in:International journal of electrochemistry 2012-01, Vol.2012 (2012), p.1-6
Main Authors: Buijs, Wim, Witkamp, Geert-Jan, Kroon, Maaike C.
Format: Article
Language:English
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Summary: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.
ISSN:2090-3529
2090-3537
DOI:10.1155/2012/589050