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Updated: Jul 19, 2026

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Published on: October 10, 2016
Vibrational spectroscopy and ab initio studies of lithium bis(oxalato)borate (LiBOB) in different solvents
Roman Holomb1, Wu Xu, Henrik Markusson
1Department of Applied Physics, Chalmers University of Technology, Göteborg, SE-412 96, Sweden.
Abstract:
The effect of lithium ion coordination with the bis(oxalato)borate (BOB-) [B(C2O4)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.
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