title: Vibrational spectroscopy and ab initio studies of lithium bis(oxalato)borate (LiBOB) in different solvents.
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.
authors.affiliation: Department of Applied Physics, Chalmers University of Technology, Göteborg, SE-412 96, Sweden.
authors.forename: Roman
authors.initials: R
authors.lastname: Holomb
authors.forename: Wu
authors.initials: W
authors.lastname: Xu
authors.forename: Henrik
authors.initials: H
authors.lastname: Markusson
authors.forename: Patrik
authors.initials: P
authors.lastname: Johansson
authors.forename: Per
authors.initials: P
authors.lastname: Jacobsson