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The present work reports new insights into specific interactions in aqueous solutions of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (CmimTfO). A systematic investigation based on a combination of Raman spectroscopy and DFT calculations shows evidence of a self-encapsulation of the ionic moiety. Raman spectroscopy reveals preferred interactions between the water molecules and the TfO anion. The comparison of the experimental results with dispersion-corrected DFT calculations, which yield the predictions of the possible conformers of the cation-water, anion-water, and cation-anion-water structures, strongly supports the hypotheses of site-selective IL-water interactions. The obtained results allow for a detailed discussion of the nature and strength of the molecular interactions. It is shown that the TfO anion establishes a preferred interaction with water, while the vibrational band at 3118 cm for C-H motion at the C(2)-position, the most acidic site for cation and anion interaction, does not indicate any specific energy shift when adding water to the IL. This finding gives evidence for a self-protective microstructure of the molecules of CmimTfO in an aqueous environment. In contrast to other ionic liquids reported in literature, there is no evidence of an increasing cation-anion distance in the IL ion-pair when increasing the water content. Instead, the CmimTfO molecules undergo a perfect rearrangement, allowing interactions at other molecular sites with higher selectivity. A direct exposure to water at the cation-anion interacting site (C(2) position) is avoided. Ultimately, we show that clusters of ion-pair dimers solvated with water exhibit a more stable geometry compared to the hydrated single ion-pairs and our calculations correctly reproduce the experimental findings.
This article was published in the following journal.
Name: The journal of physical chemistry. B
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A gas that condenses under slight pressure. Because of its low boiling point ethyl chloride sprayed on skin produces an intense cold by evaporation. Cold blocks nerve conduction. Ethyl chloride has been used in surgery but is primarily used to relieve local pain in sports medicine.
Organic compounds having ethyl groups bound to an oxygen atom
3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3- pentadienyl)benzothiazolium. A benzothiazole that was formerly used as an antinematodal agent and is currently used as a fluorescent dye.
A very loosely defined group of drugs that tend to reduce the activity of the central nervous system. The major groups included here are ethyl alcohol, anesthetics, hypnotics and sedatives, narcotics, and tranquilizing agents (antipsychotics and antianxiety agents).
Inorganic binary compounds of iodine or the I- ion.