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Issue 4, 2016
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Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

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Abstract

Gas-phase electronic and structural properties of the room temperature ionic liquid 1-ethyl-3-methylimidazolium tris(perfluoroethyl)trifluorophosphate ([EMIM][FAP]) were studied using density functional theory, and confirmed with results from infrared spectroscopy. A conformational analysis allowed the identification of several plausible conformers of the ion pairs. For the detected conformers, the infrared spectra were predicted and their thermodynamic properties were evaluated. The topology of the electronic density of the most stable conformers of [EMIM][FAP] ion pairs were characterised using the quantum theory of atoms in molecules. A number of possible hydrogen bonds between the cations and anions of the ionic liquid were identified. Excellent correspondence was found between the predicted spectra of gas-phase [EMIM][FAP] conformers and the experimental infrared spectrum, which in turn allowed a clear attribution of the vibration modes of [EMIM][FAP]. Finally, the contribution of the various conformers of both isomers of the [FAP] anion to the ionic liquid macro-properties is shown.

Graphical abstract: Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

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Publication details

The article was received on 07 Oct 2015, accepted on 04 Dec 2015 and first published on 07 Dec 2015


Article type: Paper
DOI: 10.1039/C5CP06027C
Citation: Phys. Chem. Chem. Phys., 2016,18, 2617-2628
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    Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

    I. V. Voroshylova, F. Teixeira, R. Costa, C. M. Pereira and M. N. D. S. Cordeiro, Phys. Chem. Chem. Phys., 2016, 18, 2617
    DOI: 10.1039/C5CP06027C

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