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

doi:10.1155/2012/589050

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

Research output: Contribution to journal › Article › Academic › peer-review

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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 language	English
Article number	589050
Pages (from-to)	1-6
Number of pages	6
Journal	International Journal of Electrochemistry
Volume	2012
DOIs	https://doi.org/10.1155/2012/589050
Publication status	Published - 2012

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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.",

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AB - 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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DO - 10.1155/2012/589050

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JO - International Journal of Electrochemistry

JF - International Journal of Electrochemistry

M1 - 589050

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

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