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

Journal Article (2012)
Author(s)

Willem Buijs (TU Delft - Engineering Thermodynamics)

Geert Jan Witkamp (TU Delft - OLD Process Equipment)

M.C. Kroon (TU Delft - OLD Process Equipment)

Research Group
Engineering Thermodynamics
DOI related publication
https://doi.org/10.1155/2012/589050
More Info
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Publication Year
2012
Language
English
Research Group
Engineering Thermodynamics
Volume number
2012
Pages (from-to)
1-6

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.

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