Solvate
Structures and Computational/Spectroscopic Characterization of LiBF<sub>4</sub> Electrolytes
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Abstract
Crystal structures have been determined
for both LiBF<sub>4</sub> and HBF<sub>4</sub> solvates: (acetonitrile)<sub>2</sub>:LiBF<sub>4</sub>, (ethylene glycol diethyl ether)<sub>1</sub>:LiBF<sub>4</sub>, (diethylene glycol diethyl ether)<sub>1</sub>:LiBF<sub>4</sub>, (tetrahydrofuran)<sub>1</sub>:LiBF<sub>4</sub>, (methyl
methoxyacetate)<sub>1</sub>:LiBF<sub>4</sub>, (succinonitrile)<sub>1</sub>:LiBF<sub>4</sub>, (<i>N</i>,<i>N</i>,<i>N</i>′,<i>N</i>″,<i>N</i>″-pentamethyldiethylenetriamine)<sub>1</sub>:HBF<sub>4</sub>, (<i>N</i>,<i>N</i>,<i>N</i>′,<i>N</i>′-tetramethylethylenediamine)<sub>3/2</sub>:HBF<sub>4</sub>, and (phenanthroline)<sub>2</sub>:HBF<sub>4</sub>. These, as well as other known LiBF<sub>4</sub> solvate structures,
have been characterized by Raman vibrational spectroscopy to unambiguously
assign the anion Raman band positions to specific forms of BF<sub>4</sub><sup>–</sup>···Li<sup>+</sup> cation
coordination. In addition, complementary DFT calculations of BF<sub>4</sub><sup>–</sup>···Li<sup>+</sup> cation
complexes have provided additional insight into the challenges associated
with accurately interpreting the anion interactions from experimental
Raman spectra. This information provides a crucial tool for the characterization
of the ionic association interactions within electrolytes
