Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes

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• 作者：Daniel M. Seo ; Paul D. Boyle ; Joshua L. Allen ; Sang-Don Han ; Erlendur J贸nsson ; Patrik Johansson ; Wesley A. Henderson
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：August 14, 2014
• 年：2014
• 卷：118
• 期：32
• 页码：18377-18386
• 全文大小：631K
• ISSN：1932-7455

文摘

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鈥?N鈥?N鈥?pentamethyldiethylenetriamine)₁:HBF₄, (N,N,N鈥?N鈥?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^{鈥?/sup>路路路Li+ cation coordination. In addition, complementary DFT calculations of BF₄鈥?/sup>路路路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.}