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Probing effect of weak H-bonding on conformational change in ionic liquid: Experimental and DFT studies

Panja, Sunlit Kumar and Boumediene, Haddad and Drai, Mokhtar and Villemin, Didier and Bresson, Serge (2018) Probing effect of weak H-bonding on conformational change in ionic liquid: Experimental and DFT studies. In: JOURNAL OF MOLECULAR LIQUIDS, 266 . pp. 727-732.

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Official URL: http://dx.doi.org/10.1016/j.molliq.2018.07.007


Vibrational spectroscopy (Raman) and quantum chemical theory (DFT) are employed to investigate the effect of aromatic, aliphatic H-bonding and weak interactions on conformational changes in 1-isopropyl-3-methylimidazolium (i-C(3)mim(+)) based ILs. In previous report (J.Phys. Chem. A, 2008, 112, 7543-7550), it is reported that two conformations (Asym and Sym conformer) are remained in equilibrium for 1-isopropyl-3-methylimidazoliumBr/I (i-C(3)mimBr/I) ILs and Asym conformer is more stable and predominating in population over Sym conformer (Asym:Sym = 7:3). But in our case of 2,3-dimethyl (1-isopropyl)-imidazoliumPF(6) (Mi-C(3)mimPF(6)) IL, Sym conformer is more stable than Asym conformer and relative population of Sym conformer is higher than Asym conformer (Asym:Sym = 2:8) in liquid state. The combining effect of C2-Me and PF6 anion on Sym and Asym conformer has been discussed with help of H-bonding interactions between cation and anion by experimental and DFT studies. (C) 2018 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copy right for this article belong to ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords: Ionic liquid; H-bonding interaction; Ion-pair formation; Conformational change; Density Functional Theory (DFT)
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 15 Sep 2018 15:51
Last Modified: 15 Sep 2018 15:51
URI: http://eprints.iisc.ac.in/id/eprint/60681

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