Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes
Journal article, 2014

Crystal structures have been determined for both LiBF4 and HBF4 solvates: (acetonitrile)(2):LiBF4, (ethylene glycol diethyl ether)(1):LiBF4, (diethylene glycol diethyl ether)(1):LiBF4, (tetrahydrofuran)(1):LiBF4, (methyl methoxyacetate)(1):LiBF4, (succinonitrile)(1):LiBF4, (N,N,N',N '',N ''-pentamethyldiethylenetriamine)(1):HBF4, (N,N,N',N'-tetramethylethylenediamine)(3/2):HBF4, and (phenanthroline)(2):HBF4. These, as well as other known LiBF4 solvate structures, have been characterized by Raman vibrational spectroscopy to unambiguously assign the anion Raman band positions to specific forms of BF4-center dot center dot center dot Li+ cation coordination. In addition, complementary DFT calculations of BF4-center dot center dot center dot Li+ 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.


D. M. Seo

North Carolina State University

P. D. Boyle

North Carolina State University

J. L. Allen

North Carolina State University

S. D. Han

North Carolina State University

Erlendur Jonsson

Chalmers, Applied Physics, Condensed Matter Physics

Patrik Johansson

Chalmers, Applied Physics, Condensed Matter Physics

W. A. Henderson

Pacific Northwest National Laboratory

North Carolina State University

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 118 32 18377-18386

Subject Categories

Physical Chemistry



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