Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/19982
Title: Extended scale for the hydrogen-bond basicity of ionic liquids
Author: Claudio, Ana Filipa M.
Swift, Lorna
Hallett, Jason P.
Welton, Tom
Coutinho, Joao A. P.
Freire, Mara G.
Keywords: SOLVATOCHROMIC COMPARISON METHOD
AQUEOUS BIPHASIC SYSTEMS
COSMO-RS
SOLVENT PROPERTIES
SCREENING MODEL
WATER MIXTURES
BINARY-SYSTEMS
REAL SOLVENTS
PI-STAR
PREDICTION
Issue Date: 2014
Publisher: ROYAL SOC CHEMISTRY
Abstract: In the past decade, ionic liquids (ILs) have been the focus of intensive research regarding their use as potential and alternative solvents in many chemical applications. Targeting their effectiveness, recent investigations have attempted to establish polarity scales capable of ranking ILs according to their chemical behaviours. However, some major drawbacks have been found since polarity scales only report relative ranks because they depend on the set of probe dyes used, and they are sensitive to measurement conditions, such as purity levels of the ILs and procedures employed. Due to all these difficulties it is of crucial importance to find alternative and/or predictive methods and to evaluate them as a priori approaches capable of providing the chemical properties of ILs. Furthermore, the large number of ILs available makes their experimental characterization, usually achieved by a trial and error methodology, burdensome. In this context, we firstly evaluated COSMO-RS, COnductor-like Screening MOdel for Real Solvents, as an alternative tool to estimate the hydrogen-bond basicity of ILs. After demonstrating a straight-line correlation between the experimental hydrogen-bond basicity values and the COSMO-RS hydrogen-bonding energies in equimolar cation-anion pairs, an extended scale for the hydrogen-bond accepting ability of IL anions is proposed here. This new ranking of the ILs' chemical properties opens the possibility to pre-screen appropriate ILs (even those not yet synthesized) for a given task or application.
Peer review: yes
URI: http://hdl.handle.net/10773/19982
DOI: 10.1039/c3cp55285c
ISSN: 1463-9076
Publisher Version: 10.1039/c3cp55285c
Appears in Collections:CICECO - Artigos

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