Evaluation of Cation-Anion Interaction Strength in Ionic Liquids
authors Fernandes, AM; Rocha, MAA; Freire, MG; Marrucho, IM; Coutinho, JAP; Santos, LMNBF
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY B
keywords COLLISION-INDUCED DISSOCIATION; TANDEM MASS-SPECTROMETRY; ALKYL CHAIN-LENGTH; PHYSICOCHEMICAL PROPERTIES; ELECTROSPRAY-IONIZATION; SURFACE TENSIONS; BIS(TRIFLUOROMETHYLSULFONYL)IMIDE ANION; THRESHOLD DISSOCIATION; PHYSICAL-PROPERTIES; BINDING-ENERGIES
abstract Electrospray ionization mass spectrometry with variable collision induced dissociation of the isolated [(cation)(2)anion](+) and/or [(anion)(2)cation] ions of imidazolium-, pyridinium-, pyrrolidinium-, and piperidinium-based ionic liquids (Its) combined with a large set of anions, such as chloride, tetrafluoroborate, hexafluorophosphate, trifluoromethane-sulfonate, and bis[(trifluoromethyl)sulfonyl]imide, was used to carry out a systematic and comprehensive study on the ionic liquids relative interaction energies. The results are interpreted in terms of main influences derived from the structural characteristics of both anion and cation. On the basis of quantum chemical calculations, the effect of the anion upon the dissociation energies of the ionic liquid pair, and isolated [(cation)(2)anion](+) and/or [(anion)(2)cation](-) aggregates, were estimated and are in good agreement with the experimental data. Both experimental and computational results indicate an energetic differentiation between the cation and the anion to the ionic pair. Moreover, it was found that the quantum chemical calculations can describe the trend obtained for the electrostatic cation anion attraction potential. The impact of the cation anion interaction strengths in the surface tension of ionic liquids is further discussed. The surface tensions dependence on the cation alkyl chain length, and on the anion nature, follows an analogous pattern to that of the relative cation anion interaction energies determined by mass spectrometry.
publisher AMER CHEMICAL SOC
issn 1520-6106
year published 2011
volume 115
issue 14
beginning page 4033
ending page 4041
digital object identifier (doi) 10.1021/jp201084x
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000289215600032
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