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Challenges 2017, 8(1), 7; doi:10.3390/challe8010007

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

1
Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, Italy
2
Physics Department, Sapienza University of Rome, Piazzale A. Moro 5, 00185 Rome, Italy
3
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
*
Author to whom correspondence should be addressed.
Academic Editor: Palmiro Poltronieri
Received: 30 January 2017 / Revised: 16 February 2017 / Accepted: 20 February 2017 / Published: 22 February 2017
(This article belongs to the Special Issue Selected papers from Thematic Meeting “Materials for Energy”)
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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 (PYR14IM14) ionic liquid; DFT (Density Functional Theory) calculations performed with different models provides indications about the IM14 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. View Full-Text
Keywords: infrared spectra; ionic liquids; DFT calculations infrared spectra; ionic liquids; DFT calculations
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Palumbo, O.; Trequattrini, F.; Appetecchi, G.B.; Paolone, A. A Study of the Conformers of the (Nonafluorobutanesulfonyl)imide Ion by Means of Infrared Spectroscopy and Density Functional Theory (DFT) Calculations. Challenges 2017, 8, 7.

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