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Issue 27, 2013
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A step towards the a priori design of ionic liquids

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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

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Publication details

The article was received on 04 Feb 2013, accepted on 20 May 2013 and first published on 10 Jun 2013


Article type: Paper
DOI: 10.1039/C3CP50521A
Citation: Phys. Chem. Chem. Phys., 2013,15, 11566-11578
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    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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