Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions
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 a...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2012-01-01
|
| Series: | International Journal of Electrochemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/589050 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832562101661466624 |
|---|---|
| author | Wim Buijs Geert-Jan Witkamp Maaike C. Kroon |
| author_facet | Wim Buijs Geert-Jan Witkamp Maaike C. Kroon |
| author_sort | Wim Buijs |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2c2437b6b6774dfca7fe41b13d27f17b |
| institution | Kabale University |
| issn | 2090-3529 2090-3537 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Electrochemistry |
| spelling | doaj-art-2c2437b6b6774dfca7fe41b13d27f17b2025-02-03T01:23:24ZengWileyInternational Journal of Electrochemistry2090-35292090-35372012-01-01201210.1155/2012/589050589050Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant AnionsWim Buijs0Geert-Jan Witkamp1Maaike C. Kroon2Laboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The NetherlandsLaboratory for Process Equipment, Department of Process & Energy, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The NetherlandsSeparation Technology Group, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Den Dolech 2, 5612 AZ, P.O. Box 513, STO 1.22, 5600 MB Eindhoven, The NetherlandsQuantum 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.http://dx.doi.org/10.1155/2012/589050 |
| spellingShingle | Wim Buijs Geert-Jan Witkamp Maaike C. Kroon Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions International Journal of Electrochemistry |
| title | Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions |
| title_full | Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions |
| title_fullStr | Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions |
| title_full_unstemmed | Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions |
| title_short | Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions |
| title_sort | correlation between quantumchemically calculated lumo energies and the electrochemical window of ionic liquids with reduction resistant anions |
| url | http://dx.doi.org/10.1155/2012/589050 |
| work_keys_str_mv | AT wimbuijs correlationbetweenquantumchemicallycalculatedlumoenergiesandtheelectrochemicalwindowofionicliquidswithreductionresistantanions AT geertjanwitkamp correlationbetweenquantumchemicallycalculatedlumoenergiesandtheelectrochemicalwindowofionicliquidswithreductionresistantanions AT maaikeckroon correlationbetweenquantumchemicallycalculatedlumoenergiesandtheelectrochemicalwindowofionicliquidswithreductionresistantanions |