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Molecular Structure and Interactions in the Ionic Liquid 1-ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

Molecular Structure and Interactions in the Ionic Liquid 1-ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

Nilesh R Dhumal, Kristina Noack, Johannes Kiefer, Hyung J Kim

J Phys Chem A. 2014 Apr 3;118(13):2547-57.

PMID: 24611825

Abstract:

Electronic structure theory (density functional and Møller-Plesset perturbation theory) and vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Different conformers of a cation-anion pair based on their molecular interactions are simulated in the gas phase and in a dielectric continuum solvent environment. Although the ordering of conformers in energy varies with theoretical methods, their predictions for three lowest energy conformers in the gas phase are similar. Strong C-H---N interactions between the acidic hydrogen atom of the cation imidazole ring and the nitrogen atom of the anion are predicted for either the lowest or second lowest energy conformer. In a continuum solvent, different theoretical methods yield the same ion-pair conformation for the lowest energy state. In both phases, the density functional method predicts that the anion is in a trans conformation in the lowest energy ion pair state. The theoretical results are compared with experimental observations from Raman scattering and IR absorption spectroscopies and manifestations of the molecular interactions in the vibrational spectra are discussed. The directions of the frequency shifts of the characteristic vibrations relative to the free anion and cation are explained by calculating the difference electron density coupled with electron density topography.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP174899822	1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide		174899-82-2	Price

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