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

• Type: Article in International Scientific Journal
• Date: 2016

Authors

Voroshylova, IV (Author) FCUP; Teixeira, F (Author) Other; Costa, R (Author) FCUP; Carlos M Pereira (Author) FCUP; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Physical Chemistry Chemical Physics

Vol. 18

Pages: 2617-2628

ISSN: 1463-9076

Publisher: Royal Society of Chemistry

Indexing

ISI Web of Knowledge - 18 Citations

Scopus - 24 Citations

Other information

Authenticus ID: P-00K-3KM

DOI: 10.1039/c5cp06027c

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 12