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The Interplay of Different Moieties in the Binary System 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate / Water Studied by Raman Spectroscopy and DFT Calculations.

08:00 EDT 15th April 2019 | BioPortfolio

Summary of "The Interplay of Different Moieties in the Binary System 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate / Water Studied by Raman Spectroscopy and DFT Calculations."

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.

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Name: The journal of physical chemistry. B
ISSN: 1520-5207
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