Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 333, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2021.116053
Keywords
Vibrational spectroscopy; Computational methods; MACC; DME; THF
Funding
- National Science Centre (Poland) [UMO-2016/21/B/ST4/02110]
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Measurements of the Far-IR and Raman spectra of 1:1 MACC-ether electrolytes were conducted in this study, revealing the major dimers [(mu-Cl)(2)Mg-2](2+) and [MgCl](+). A new IR band was identified in THF-based electrolytes, which may serve as a sensor. Additionally, the [(mu-Cl)(3)Mg-2](+) dimer was found in both 2:1 and 1:1 MACC-THF electrolytes, indicating the presence of electrochemically active species even at a 1:1 ratio.
Measurements of the Far-IR and Raman spectra of 1:1 MACC-ether electrolytes were carried out. [(mu-Cl)(2)Mg-2](2+) is the major dimer in DME solution and the bands at 250 and 222 cm(-1) may be used as markers in the respective IR and Raman spectra. On the other hand, [MgCl](+) stands out in the THF-based electrolyte, where an IR band at 286 cm(-1) is here reported for the first time in the literature and may be employed as sensor. The [(mu-Cl)(3)Mg-2](+) dimer, which is usually formed at the 2:1 MACC-THF electrolyte and deemed the electrochemically active species on the electrode, is also identified at the 1:1 ratio. AIMD-simulated IR spectra of the dimer and monomer are in good agreement with the experimental data and were pivotal to characterize the [MgCl(THF)(5)](+) complex. QC calculations helped assign a few bands in the Raman spectra and Gibbs free energies explained the preferential formation of Mg species in each medium. (C) 2021 Elsevier B.V. All rights reserved.
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