Journal
CHEMPHYSCHEM
Volume 15, Issue 12, Pages 2604-2609Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402205
Keywords
density functional calculations; FTIR spectroscopy; ion pairs; ionic liquids; polarity
Funding
- DFG Collaborative Research Center [SFB 652]
- Leibniz-Institute for Catalysis
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The cation-anion and cation-solvent interactions in solutions of the protic ionic liquid (PIL) [Et3NH][I] dissolved in solvents of different polarities are studied by means of far infrared vibrational (FIR) spectroscopy and density functional theory (DFT) calculations. The dissociation of contact ion pairs (CIPs) and the resulting formation of solvent-separated ion pairs (SIPs) can be observed and analyzed as a function of solvent concentration, solvent polarity, and temperature. In apolar environments, the CIPs dominate for all solvent concentrations and temperatures. At high concentrations of polar solvents, SIPs are favored over CIPs. For these PIL/solvent mixtures, CIPs are reformed by increasing the temperature due to the reduced polarity of the solvent. Overall, this approach provides equilibrium constants, free energies, enthalpies, and entropies for ion-pair formation in trialkylammonium-containing PILs. These results have important implications for the understanding of solvation chemistry and the reactivity of ionic liquids.
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