Issue 27, 2013

A step towards the a priori design of ionic liquids

Abstract

A range of methods for the computational prediction of experimentally derived α and β Kamlet–Taft parameters, indicators of hydrogen bond (H-bond) acidity and basicity for ionic liquids (ILs) have been explored. Most usefully, a good correlation has been established between several simple and easily computed quantities which allow for a “quick bench-top” evaluation. More accurate, but also more sophisticated methods employing TD-DFT calculations involving the Kamlet–Taft dyes have been examined and evaluated. Importantly, these techniques open up the opportunity for pre-screening and a priori prediction of properties for ILs not yet synthesised. A key fundamental insight into IL H-bonds has been the determination of an estimate for the energy associated with replacing both neutral molecules in a H-bond with ionic molecules, thus forming the “doubly ionic” H-bond found in ILs.

Graphical abstract: A step towards the a priori design of ionic liquids

Article information

Article type
Paper
Submitted
04 Feb 2013
Accepted
20 May 2013
First published
10 Jun 2013
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2013,15, 11566-11578

A step towards the a priori design of ionic liquids

H. Niedermeyer, C. Ashworth, A. Brandt, T. Welton and P. A. Hunt, Phys. Chem. Chem. Phys., 2013, 15, 11566 DOI: 10.1039/C3CP50521A

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