Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

被引：32
|
作者：
Buijs, Wim [1 ]
Witkamp, Geert-Jan [1 ]
Kroon, Maaike C. [2 ]
机构：
[1] Delft Univ Technol, Fac Mech Maritime & Mat Engn, Dept Proc & Energy, Lab Proc Equipment, Leeghwaterstr 44, NL-2628 CA Delft, Netherlands
[2] Eindhoven Univ Technol, Dept Chem Engn & Chem, Separat Technol Grp, NL-5600 MB Eindhoven, Netherlands
来源：
INTERNATIONAL JOURNAL OF ELECTROCHEMISTRY | 2012年 / 2012卷
关键词：
D O I：
10.1155/2012/589050
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
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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页数：6
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