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Title: Solvate Structures and Computational/Spectroscopic Characterization of LiBF 4 Electrolytes

Abstract

Crystal structures have been determined for both LiBF 4 and HBF 4 solvates—(acetonitrile) 2:LiBF 4, (ethylene glycol diethyl ether) 1:LiBF 4, (diethylene glycol diethyl ether)1:LiBF 4, (tetrahydrofuran) 1:LiBF4, (methyl methoxyacetate) 1:LiBF 4, (suc-cinonitrile) 1:LiBF 4, (N,N,N',N",N"-pentamethyldiethylenetriamine)1:HBF 4, (N,N,N',N'-tetramethylethylenediamine) 3/2:HBF 4 and (phenanthroline) 2:HBF 4. These, as well as other known LiBF 4 solvate structures, have been characterized by Raman vibrational spectroscopy to unambiguously assign the anion Raman band positions to specific forms of BF 4-...Li + cation coordination. In addition, complementary DFT calculations of BF 4-...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.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1171300
Report Number(s):
PNNL-SA-102955
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry C, 118(32):18377-18386
Country of Publication:
United States
Language:
English
Subject:
coordination; crystal structure; ionic association; lithium; Raman

Citation Formats

Seo, D. M., Boyle, Paul D., Allen, Joshua L., Han, Sang D., Jonsson, Erlendur, Johansson, Patrik, and Henderson, Wesley A. Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes. United States: N. p., 2014. Web. doi:10.1021/jp5046782.
Seo, D. M., Boyle, Paul D., Allen, Joshua L., Han, Sang D., Jonsson, Erlendur, Johansson, Patrik, & Henderson, Wesley A. Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes. United States. doi:10.1021/jp5046782.
Seo, D. M., Boyle, Paul D., Allen, Joshua L., Han, Sang D., Jonsson, Erlendur, Johansson, Patrik, and Henderson, Wesley A. Mon . "Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes". United States. doi:10.1021/jp5046782.
@article{osti_1171300,
title = {Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes},
author = {Seo, D. M. and Boyle, Paul D. and Allen, Joshua L. and Han, Sang D. and Jonsson, Erlendur and Johansson, Patrik and Henderson, Wesley A.},
abstractNote = {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, (suc-cinonitrile)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-...Li+ cation coordination. In addition, complementary DFT calculations of BF4-...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.},
doi = {10.1021/jp5046782},
journal = {Journal of Physical Chemistry C, 118(32):18377-18386},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 21 00:00:00 EDT 2014},
month = {Mon Jul 21 00:00:00 EDT 2014}
}