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Investigations of the (fluorosulfonyl)(trifluoromethanesulfonyl)imide
(FTFSI) anion, incorporated in various ionic liquids, by means of
density functional theory (DFT) methods and differential scanning
calorimetry (DSC), X-ray diffraction (XRD), and Raman techniques are
reported in this work. Theoretical studies using DFT methods (B3LYP/6-31G**)
show that there are three likely anion geometries (syn, gauche, and
anti) separated by less than 3 kJ·mol<sup>–1</sup>. The
energy barrier to conversion between the anti and syn/gauche conformers
is between 10 and 14 kJ·mol<sup>–1</sup> and lower than
10 kJ·mol<sup>–1</sup> for rotations around the SNSF and
SNSC dihedral angles, respectively. The FTFSI anion has a characteristic
vibration at 730 cm<sup>–1</sup> assigned to the expansion
and contraction of the entire anion that is sensitive to ionic interactions
with metal cations. DSC, XRD, and Raman studies indicate that an alkali
metal salt containing the FTFSI anion, KFTFSI, exists in two crystalline
forms. Form II converts to form I via a solid–solid phase transition
at 96.9 °C. The FTFSI expansion–contraction mode at 745
cm<sup>–1</sup> in KFTFSI form I shifts to 741 cm<sup>–1</sup> in form II. It can be hypothesized that this shift is due to the
presence of different anion geometries or varying ionic interactions
in the two crystalline forms
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