Correlation between quantumchemically calculated LUMO energies and the electrochemical window of ionic liquids with reduction-resistant anions

W. Buijs, G.J. Witkamp, M.C. Kroon

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    Abstract

    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.
    Original languageEnglish
    Article number589050
    Pages (from-to)1-6
    Number of pages6
    JournalInternational Journal of Electrochemistry
    Volume2012
    DOIs
    Publication statusPublished - 2012

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