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Jeschke S, Wiemhöfer HD. FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone. Spectrochim Acta A Mol Biomol Spectrosc. 2015;157:220-226doi: 10.1016/j.saa.2015.12.021.
Jeschke, S., & Wiemhöfer, H. D. (2016). FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 157220-226. https://doi.org/10.1016/j.saa.2015.12.021
Jeschke, Steffen, and Wiemhöfer, Hans-Dieter. "FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 157 (2016): 220-226. doi: https://doi.org/10.1016/j.saa.2015.12.021
Jeschke S, Wiemhöfer HD. FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone. Spectrochim Acta A Mol Biomol Spectrosc. 2016 Mar 15;157:220-226. doi: 10.1016/j.saa.2015.12.021. Epub 2015 Dec 22. PMID: 26774812.
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Spectrochim Acta A Mol Biomol Spectrosc. 2016 Mar 15;157:220-226. doi: 10.1016/j.saa.2015.12.021. Epub 2015 Dec 22.

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

Affiliations

  1. Institute of Inorganic and Analytical Chemistry, University of Münster, Corrensstr. 30., 48149 Münster, Germany. Electronic address: [email protected].
  2. Institute of Inorganic and Analytical Chemistry, University of Münster, Corrensstr. 30., 48149 Münster, Germany.

PMID: 26774812 DOI: 10.1016/j.saa.2015.12.021

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)).

Copyright © 2016 Elsevier B.V. All rights reserved.

Keywords: 3-methyl-2-oxazolidinone; DFT; Infrared spectroscopy; Lithium-ion solvation; Second-derivative analysis

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