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

W Buijs, GJ Witkamp, MC Kroon

Research output: Contribution to journalArticleScientificpeer-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 languageEnglish
Article number589050
Pages (from-to)1-6
Number of pages6
JournalJournal of Applied Electrochemistry
Volume2012
DOIs
Publication statusPublished - 2012

Keywords

  • CWTS JFIS < 0.75

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