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- W2775472014 abstract "Room temperature ionic liquids (RTILs) composed of linear, cyclic or branched alkyl substituted 1-alkyl-3-butylimidazolium and bis{(trifluoromethyl)sulfonyl}imide (Tf2N) ion pairs have been modeled using the density functional theory. Electronic Structure, infrared and 1H NMR spectra of these ion pairs are presented. Calculated interaction energies accompanying the ion pair formation with varying alkyl substituent follows the order: isopentyl > n-pentyl > 3-pentyl > cyclopentyl. The cation-anion binding in Tf2N ion pairs and those in their precursors composed of Br− ions are unraveled through the quantum theory of atoms in molecules and non-covalent interaction index reduced density gradient methods. The formation of Tf2N ion-pairs is governed by C-H⋅⋅⋅O hydrogen bonding, anion-π and electrostatic interactions from the imidazolium cation whereas the Br− ion pairs reveal dominance of the C∙∙∙Br orbital interactions. Use of natural bond orbital (NBO) analyses establish the correlation between the electron density in σ*(C-H) natural orbital and the observed decomposition temperature (Td) for the Tf2N based RTILs. Further a larger shift in vibrational frequency of the characteristic aromatic C-H stretching from the imidazolium cation in the infrared spectra suggests the lowered Td values." @default.
- W2775472014 created "2017-12-22" @default.
- W2775472014 creator A5058046339 @default.
- W2775472014 creator A5089336261 @default.
- W2775472014 date "2018-02-01" @default.
- W2775472014 modified "2023-10-02" @default.
- W2775472014 title "Electronic structure, spectral characteristics and physicochemical properties of linear, branched and cyclic alkyl group substituted 1-alkyl-3-butylimidazolium cation based ionic liquids" @default.
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- W2775472014 doi "https://doi.org/10.1016/j.molliq.2017.12.040" @default.
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