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

W Buijs; GJ Witkamp; MC 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, GJ Witkamp, MC Kroon

Engineering Thermodynamics

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

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	Journal of Applied Electrochemistry
Volume	2012
DOIs	https://doi.org/10.1155/2012/589050 https://doi.org/10.1155/2012/589050
Publication status	Published - 2012

Keywords

CWTS JFIS < 0.75

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

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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AU - Witkamp, GJ

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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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JO - Journal of Applied Electrochemistry

JF - Journal of Applied Electrochemistry

M1 - 589050

ER -

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

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