Abstract:Comprehensive conformational analyses of 1-alkyl-3-methylimidazolium cations ([Cnmim]+ where n = 2–6) were performed by DFT calculations with dispersion correction in the gas phase. The energy difference (ΔE) of each conformer from the non-planar and all-trans (t) form was calculated. The planar forms have 2–3 kJ mol−1 higher energy than the corresponding non-planar form. A significant difference between these two forms is that unlike the non-planar form, the planar form cannot take gauche (g) or gauche′ (g′) … Show more
“…These values are slightly smaller than the previously reported S confor in the gas state (8.3 J K −1 mol −1 for [C 2 mim]PF 6 and 22.8 J K −1 mol −1 for [C 4 mim]PF 6 ). 25 This would result from the fact that S confor in the crystalline state was calculated to be non-zero due to the slight disordering of the alkyl group in the cation (Tables S8 and S9†). A significant feature in Fig.…”
Ionic liquids (ILs) are salts with an extremely low melting point. Substantial efforts have been made to address their low melting point from the enthalpic standpoint (i.e. interionic interactions). However,...
“…These values are slightly smaller than the previously reported S confor in the gas state (8.3 J K −1 mol −1 for [C 2 mim]PF 6 and 22.8 J K −1 mol −1 for [C 4 mim]PF 6 ). 25 This would result from the fact that S confor in the crystalline state was calculated to be non-zero due to the slight disordering of the alkyl group in the cation (Tables S8 and S9†). A significant feature in Fig.…”
Ionic liquids (ILs) are salts with an extremely low melting point. Substantial efforts have been made to address their low melting point from the enthalpic standpoint (i.e. interionic interactions). However,...
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