Vibrational spectroscopy and ab initio studies of lithium bis (oxalato) borate (LiBOB) in different solvents
Journal article, 2006

The effect of lithium ion coordination with the bis(oxalato)borate (BOB ) [6(0204)2] anion in DMSO, PEG, PPG, and d-PPG has been studied in detail by IR and Raman spectroscopy. Ab initio calculations were performed to allow a consistent analysis of the experimental data. The main features observed in the IR and Raman spectra correspond to the presence of "free", un-coordinated, BOB - anions. Only with use of d-PPG as solvent a small amount of Li + ⋯BOB - ion pairs were detected. The Raman spectra and the calculations together indicate that Li + coordinates bidentately with two end-oxygen atoms of the BOB - anion. The identification of ion pairs can be used to reveal limitations of LiBOB based electrolytes. The results for LiBOB are compared with literature on other Li salts. © 2006 American Chemical Society.


Roman Holomb

Chalmers, Applied Physics

W Xu

Arizona State University

Ferro Corporation

Henrik Markusson

Chalmers, Applied Physics, Condensed Matter Physics

Patrik Johansson

Chalmers, Applied Physics, Condensed Matter Physics

Per Jacobsson

Chalmers, Applied Physics, Condensed Matter Physics

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 110 40 11467-11472

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