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

Journal article (2012)

Authors

W. Buijs Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
G.J. Witkamp OLD Process Equipment
M.C. Kroon OLD Process Equipment
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
More Info
expand_more

Published Date

2012

Language

English

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.