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• W2048306958 endingPage "13032" @default.
• W2048306958 startingPage "13028" @default.
• W2048306958 abstract "The solvation structure of the lithium ion in room-temperature ionic liquids 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide (EMI+TFSI-) and N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl) imide (BMP+TFSI-) has been studied by Raman spectroscopy and DFT calculations. Raman spectra of EMI+TFSI- and BMP+TFSI- containing Li+TFSI- over the range 0.144−0.589 and 0.076−0.633 mol dm-3, respectively, were measured at 298 K. A strong 744 cm-1 band of the free TFSI- ion in the bulk weakens with increasing concentration of the lithium ion, and it revealed by analyzing the intensity decrease that the two TFSI- ions bind to the metal ion. The lithium ion may be four-coordinated through the O atoms of two bidentate TFSI- ions. It has been established in our previous work that the TFSI- ion involves two conformers of C1 (cis) and C2 (trans) symmetries in equilibrium, and the dipole moment of the C1 conformer is significantly larger than that of the C2 conformer. On the basis of these facts, the geometries and SCF energies of possible solvate ion clusters [Li(C1-TFSI-)2]-, [Li(C1-TFSI-)(C2-TFSI-)]-, and [Li(C2-TFSI-)2]- were examined using the theoretical DFT calculations. It is concluded that the C1 conformer is more preferred to the C2 conformer in the vicinity of the lithium ion." @default.
• W2048306958 created "2016-06-24" @default.
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• W2048306958 date "2007-10-19" @default.
• W2048306958 modified "2023-10-10" @default.
• W2048306958 title "Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and DFT Calculations" @default.
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• W2048306958 doi "https://doi.org/10.1021/jp076869m" @default.
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