@article{allen_borodin_seo_henderson_2014, title={Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents-Ethylene carbonate and propylene carbonate}, volume={267}, journal={Journal of Power Sources}, author={Allen, J. L. and Borodin, O. and Seo, D. M. and Henderson, W. A.}, year={2014}, pages={821–830} } @article{seo_boyle_allen_han_jonsson_johansson_henderson_2014, title={Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes}, volume={118}, ISSN={["1932-7455"]}, DOI={10.1021/jp5046782}, 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, (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–···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.}, number={32}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Seo, Daniel M. and Boyle, Paul D. and Allen, Joshua L. and Han, Sang-Don and Jonsson, Erlendur and Johansson, Patrik and Henderson, Wesley A.}, year={2014}, month={Aug}, pages={18377–18386} } @article{han_borodin_allen_seo_mcowen_yun_henderson_2013, title={Electrolyte solvation and ionic association IV. Acetonitrile-lithium difluoro(oxalato)borate (LiDFOB) mixtures}, volume={160}, number={11}, journal={Journal of the Electrochemical Society}, author={Han, S. D. and Borodin, O. and Allen, J. L. and Seo, D. M. and McOwen, D. W. and Yun, S. H. and Henderson, W. A.}, year={2013}, pages={A2100–2110} } @inproceedings{seo_allen_gardner_han_boyle_henderson_2013, title={Electrolyte solvation and ionic association: Cyclic carbonate and Ester-LiTFSI and -LiPF6 mixtures}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Seo, D. M. and Allen, J. L. and Gardner, L. A. and Han, S. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={375–380} } @article{allen_mcowen_delp_fox_dickmann_han_zhou_jow_henderson_2013, title={N-Alkyl-N-methylpyrrolidinium difluoro(oxalato)borate ionic liquids: Physical/electrochemical properties and Al corrosion}, volume={237}, journal={Journal of Power Sources}, author={Allen, J. L. and McOwen, D. W. and Delp, S. A. and Fox, E. T. and Dickmann, J. S. and Han, S. D. and Zhou, Z. B. and Jow, T. R. and Henderson, W. A.}, year={2013}, pages={104–111} } @article{han_allen_jonsson_johansson_mcowen_boyle_henderson_2013, title={Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes}, volume={117}, ISSN={["1932-7447"]}, DOI={10.1021/jp309102c}, abstractNote={Lithium difluoro(oxalato)borate (LiDFOB) is a relatively new salt designed for battery electrolyte usage. Limited information is currently available, however, regarding the ionic interactions of this salt (i.e., solvate formation) when it is dissolved in aprotic solvents. Vibrational spectroscopy is a particularly useful tool for identifying these interactions, but only if the vibrational bands can be correctly linked to specific forms of anion coordination. Single crystal structures of LiDFOB solvates have therefore been used to both explore the DFOB-center dot center dot center dot Li+ cation coordination interactions and serve as unambiguous models for the assignment of the Raman vibrational bands. The solvate crystal structures determined indude (monoglyme)(2):LiDFOB, (1,2-diethoxyethane)(3/2):LiDFOB, (acetonitrile)(3):LiDFOB, (acetonitrile)(1):LiDFOB, (dimethyl carbonate)(3/2):LiDFOB, (succinonitrile)(1):LiDFOB, (adiponitrile)(1):LiDFOB, (PMDETA)(1):LiDFOB, (CRYPT-222)(2/3):LiDFOB, and (propylene carbonate)(1):LiDFOB. DFT calculations have been incorporated to provide additional insight into the origin (i.e., vibrational modes) of the Raman vibrational bands to aid in the interpretation of the experimental analysis.}, number={11}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Han, Sang-Don and Allen, Joshua L. and Jonsson, Erlendur and Johansson, Patrik and McOwen, Dennis W. and Boyle, Paul D. and Henderson, Wesley A.}, year={2013}, month={Mar}, pages={5521–5531} } @inproceedings{allen_seo_mcowen_han_knight_boyle_henderson_2013, title={Thermal phase behavior and electrochemical/physicochemical properties of carbonate and ester electrolytes with LiBF4, LiDFOB and LiBOB}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Allen, J. L. and Seo, D. M. and McOwen, D. W. and Han, S. D. and Knight, B. A. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={381–387} } @inproceedings{han_allen_boyle_henderson_2012, title={Delving into the properties and solution structure of nitrile-lithium difluoro(oxalato)borate (LiDFOB) electrolytes for Li-ion batteries}, volume={41}, number={41}, booktitle={Rechargeable lithium and lithium ion batteries}, author={Han, S. D. and Allen, J. L. and Boyle, P. D. and Henderson, W. A.}, year={2012}, pages={47–51} } @inproceedings{allen_seo_ly_boyle_henderson_2012, title={Solvent-LiBF4 phase diagrams, ionic association and solubility - cyclic carbonates and lactones}, volume={41}, number={41}, booktitle={Rechargeable lithium and lithium ion batteries}, author={Allen, J. L. and Seo, D. M. and Ly, Q. D. and Boyle, P. D. and Henderson, W. A.}, year={2012}, pages={41–45} } @article{allen_han_boyle_henderson_2011, title={Crystal structure and physical properties of lithium difluoro(oxalato)borate (LiDFOB or LiBF(2)Ox)}, volume={196}, ISSN={["1873-2755"]}, DOI={10.1016/j.jpowsour.2011.07.065}, abstractNote={The structural characterization and properties of lithium difluoro(oxalato)borate (LiDFOB) are reported. LiDFOB was synthesized as previously described in the literature via direct reaction of boron trifluoride diethyl etherate with lithium oxalate. The crystal structure of the salt was determined from single crystal X-ray diffraction yielding a highly symmetric orthorhombic structure (Cmcm, a = 6.2623(8) Å, b = 11.4366(14) Å, c = 6.3002(7) Å, V = 451.22(9) Å3, Z = 4 at 110 K). Single crystal X-ray diffraction of a dihydrate of LiDFOB yielded a monoclinic structure (P21/c, a = 9.5580(3) Å, b = 12.7162(4) Å, c = 5.4387(2) Å, V = 634.63(4) Å3, Z = 4 at 110 K). Along with the crystal structures, additional structural information and the properties of LiDFOB (via 11B and 19F NMR, DSC, TGA and Raman spectroscopy) have been compared with those of LiBF4 and LiBOB to better understand the differences between these lithium battery electrolyte salts.}, number={22}, journal={JOURNAL OF POWER SOURCES}, author={Allen, Joshua L. and Han, Sang-Don and Boyle, Paul D. and Henderson, Wesley A.}, year={2011}, month={Nov}, pages={9737–9742} } @article{allen_boyle_henderson_2011, title={Poly[diacetonitrile[mu(3)-difluoro(oxalato)borato]sodium]}, volume={67}, journal={Acta Crystallographica. Section E, Structure Reports Online}, author={Allen, J. L. and Boyle, P. D. and Henderson, W. A.}, year={2011}, pages={M678–388} }