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.
- CWTS JFIS < 0.75
Buijs, W., Witkamp, GJ., & Kroon, MC. (2012). Correlation between quantumchemically calculated LUMO energies and the electrochemical window of ionic liquids with reduction-resistant anions. Journal of Applied Electrochemistry, 2012, 1-6. . https://doi.org/10.1155/2012/589050, https://doi.org/10.1155/2012/589050