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

Author

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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
    Physics Department, Sapienza University of Rome, Piazzale A. Moro 5, 00185 Rome, 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)

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.

Suggested Citation

  • Oriele Palumbo & Francesco Trequattrini & Giovanni Battista Appetecchi & Annalisa Paolone, 2017. "A Study of the Conformers of the (Nonafluorobutanesulfonyl)imide Ion by Means of Infrared Spectroscopy and Density Functional Theory (DFT) Calculations," Challenges, MDPI, vol. 8(1), pages 1-10, February.
    • Handle: RePEc:gam:jchals:v:8:y:2017:i:1:p:7-:d:91129
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