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

摘要: Electronic structure theory (density functional and Moller-Plesset perturbation theory) vibrational spectroscopy (FT-IR 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 simulated gas phase dielectric continuum solvent environment. Although ordering energy varies with theoretical methods, predictions for three lowest similar. Strong C-H---N between acidic hydrogen atom cation imidazole ring nitrogen anion predicted either or second conformer. In solvent, different methods yield same ion-pair conformation state. both phases, density method predicts that is trans ion The results compared experimental observations from Raman scattering IR absorption spectroscopies manifestations spectra discussed. directions frequency shifts characteristic vibrations relative free explained by calculating difference electron coupled topography.