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Spectroscopic characterization of the conformational states of the bis(trifluoromethanesulfonyl)imide anion (TFSI−)
Abstract
Ab initio calculations were combined with infrared and Raman studies to distinguish spectroscopically the two conformers of the bis(trifluoromethanesulfonyl)imide anion, (TFSI−). Spectra of crystalline LiTFSI complexes with organic ligands, where the anion adopts a known conformational state, are presented to confirm the calculated spectra. Several regions are identified where either the infrared or the Raman spectra contain separate bands for the two conformers. The conformational equilibrium between the transoid and cisoid rotamers is then illustrated from the infrared spectra of solutions of LiTFSI in aprotic solvents. The transoid form is found to be more stable than the cisoid form by about 2.2 kJ mol−1, in good agreement with the present and earlier theoretical predictions. It is also shown that the IR and Raman spectral changes coming from conformational isomerism have to be carefully distinguished from those due to ionic interactions. Copyright © 2005 John Wiley & Sons, Ltd.
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Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
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Zhang, S., Zhang, J., Zhang, Y., & Deng, Y. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00509 · Cited by 659
Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms
McOwen, D. W., Seo, D. M., Borodin, O., Vatamanu, J., Boyle, P. D., & Henderson, W. A. (2014) · Energy Environ. Sci. · doi:10.1039/c3ee42351d · Cited by 417
Spectroscopic Identification of the Lithium Ion Transporting Species in LiTFSI-Doped Ionic Liquids
Lassègues, J.-C., Grondin, J., Aupetit, C., & Johansson, P. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp806124w · Cited by 347
Self-citationSeo, D. M., Borodin, O., Han, S.-D., Boyle, P. D., & Henderson, W. A. (2012) · Journal of The Electrochemical Society · doi:10.1149/2.035209jes · Cited by 332
Metadata
- Authors
- Herstedt, M., Smirnov, M., Johansson, P., Chami, M., Grondin, J., Servant, L., & Lassègues, J. C.
- Venue
- Journal of Raman Spectroscopy
- Publisher
- Wiley
- Published
- 2005-04-18
- Volume
- 36
- Issue
- 8
- Pages
- 762-770
- ISSN
- 0377-0486 (ISSN-L)
- 1097-4555
- OpenAlex
- W2014483064
- Cited by
- 397
- References
- 2
- FWCI
- 4.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- Herstedt, M., Smirnov, M., Johansson, P., Chami, M., Grondin, J., Servant, L., & Lassègues, J. C. (2005). Spectroscopic characterization of the conformational states of the bis(trifluoromethanesulfonyl)imide anion (TFSI−). Journal of Raman Spectroscopy. https://doi.org/10.1002/jrs.1347
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