2020
DOI: 10.1246/bcsj.20200022
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DFT Study on Conformation of 1-Alkyl-3-methylimidazolium with Ethyl, Propyl, Butyl, Pentyl, and Hexyl Group

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

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Cited by 13 publications
(1 citation statement)
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“…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.…”
Section: Resultsmentioning
confidence: 99%
“…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.…”
Section: Resultsmentioning
confidence: 99%