Abstract
Far-infrared (FIR) spectroscopy in combination with density-functional theory (DFT) calculations and molecular dynamics (MD) simulations provides a detailed description of the interaction, ion speciation and mixing behavior in protic ionic liquids (PILs). FIR is a suitable method for studying the anion-cation interaction. Strong H-bonds shift the frequencies to higher wavenumbers and result in distinguished vibrational bands which can be used for studying the interaction strength depending on temperature, phase transition and mixing. FIR spectroscopy is also an interesting tool for investigating ion speciation. Spectral features can be clearly assigned to contact and solvent separated ion pairs. PILs show strong nonideal mixing behavior. Hydrogen bonding leads to differently sized and strongly bound clusters in the mixtures as indicated by spectroscopic and transport properties.
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