FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Steffen Jeschke, Hans-Dieter Wiemhöfer

Abstract

Combined computational/FTIR spectroscopic analyses of 3-methyl-2-oxazolidinone (NMO) solutions with varying molar ratios of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) are reported. Based on the second derivative spectral profile, overlapping peaks are distinguished as well as assigned to the vibrational modes of implicitly and explicitly interacting NMO molecules. Thereby, the geometry of a monomeric, a dimeric and a simplified solvation structure [Li(NMO)1](+) are optimized with a polarizable continuum model at a B3LYP theoretical level. With increasing contents of LiTFSI, the formation of Li(+) solvation structures is scrutinized by semi-quantitative analysis of deconvoluted integral peak areas for three different ring-related vibrations and C=O-stretch vibration. A discrepancy in the obtained data is observed implying the influence of the TFSI anion the ring-related vibrations are prone to. The solvation number of 4 is determined according to the C=O-signal in diluted solution, which is proven by the computed Gibbs free energy for solvation of [Li(NMO)4](+) in a NMO medium (-41.7 kcal mol(-1)).

References

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Dec 17, 2008·The Journal of Physical Chemistry. a·Jean-Claude LassèguesPatrik Johansson
Jan 5, 2013·Chemical Communications : Chem Comm·Steffen JeschkeHans-Dieter Wiemhöfer
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Dec 4, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Binbin ZhangQiang Yun
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Apr 17, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Steffen JeschkeHans-Dieter Wiemhöfer
Jun 11, 2014·Physical Chemistry Chemical Physics : PCCP·Steffen JeschkeChristian Mück-Lichtenfeld

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Citations

Feb 20, 2020·The Journal of Physical Chemistry. B·Kyoungmin Kim, Daniel T Hallinan

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