A Study of the Conformers of the (Nonafluorobutanesulfonyl)imide Ion by Means of Infrared Spectroscopy and Density Functional Theory (DFT) Calculations

Oriele Palumbo, Francesco Trequattrini, Giovanni Battista Appetecchi and Annalisa Paolone
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Oriele Palumbo: Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, Italy
Francesco Trequattrini: Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, Italy
Giovanni Battista Appetecchi: Materials and Physicochemical Processes Laboratory (SSPT-PROMAS-MATPRO), ENEA (Italian National Agency for New Technologies, Energy and Sustainable Economic Development), Via Anguillarese 301, 00123 Rome, Italy
Annalisa Paolone: Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, Italy

Challenges, 2017, vol. 8, issue 1, 1-10

Abstract: Pyrrolidinium-based ionic liquids with anions of the per(fluoroalkylsulfonyl)imide family are particularly interesting for their use as electrolytes in lithium batteries. These ions have several geometric isomers and the presence of different ion conformers and their distribution affects the ILs (Ionic liquids) physical and chemical properties. In the present work, we report the temperature dependence of the infrared spectra of the N -butyl- N -methyl-pyrrolidinium(trifluoromethanesulfonyl)(nonafluorobutanesulfonyl)imide (PYR 14 ‑ IM 14 ) ionic liquid; DFT (Density Functional Theory) calculations performed with different models provides indications about the IM 14 conformers and their vibrational spectra. Moreover the temperature dependence of the intensity of the lines identified as markers of different conformers provide indications about the conformers’ distribution and the difference of their enthalpy in the liquid phase.

Keywords: infrared spectra; ionic liquids; DFT calculations (search for similar items in EconPapers)
JEL-codes: A00 C00 Z00 (search for similar items in EconPapers)
Date: 2017
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