title: 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.
authors.affiliation: Chemistry Department, Imperial College London, London, SW7 2AZ, UK.
authors.forename: Heiko
authors.initials: H
authors.lastname: Niedermeyer
authors.forename: Claire
authors.initials: C
authors.lastname: Ashworth
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Brandt
authors.forename: Tom
authors.initials: T
authors.lastname: Welton
authors.forename: Patricia A
authors.initials: PA
authors.lastname: Hunt
mesh_terms: D006860:Hydrogen Bonding; D052578:Ionic Liquids / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D052578:Ionic Liquids