| 1. |
- Holomb, Roman, et al.
(author)
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Ionic liquid structure: the conformational isomerism in 1-butyl-3-methyl-imidazolium tetrafluoroborate ([bmim][BF4])
- 2008
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In: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 39:7, s. 793-805
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Journal article (peer-reviewed)abstract
- As a probe of local structure, the vibrational properties of the 1-butyl-3-methylimidazolium tetrafluoroborate [bmim][BF4] ionic liquid were studied by infrared (IR), Raman spectroscopy, and ab initio calculations. The coexistence of at least four [bmim]+ conformers (GG, GA, TA, and AA) at room temperature was established through unique spectral responses. The Raman modes characteristic of the two most stable [bmim] + conformers, GA and AA, according to the ab initio calculations, increase in intensity with decreasing temperature. To assess the total spectral behavior of the ionic liquid both the contributions of different [bmim] + conformers and the [bmim]+- [BF4]- interactions to the vibrational spectra are discussed.
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| 2. |
- Holomb, Roman, et al.
(author)
-
Vibrational spectroscopy and ab initio studies of lithium bis (oxalato) borate (LiBOB) in different solvents
- 2006
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In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 110:40, s. 11467-11472
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Journal article (peer-reviewed)abstract
- The effect of lithium ion coordination with the bis(oxalato)borate (BOB ) [6(0204)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. © 2006 American Chemical Society.
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