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

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
Main Authors: Wim Buijs, Geert-Jan Witkamp, Maaike C. Kroon
Format: Article
Language:English
Published: Wiley 2012-01-01
Series:International Journal of Electrochemistry
Online Access:http://dx.doi.org/10.1155/2012/589050
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