Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine

• A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine.
• The structure was studied by IR, Raman, NMR and X-ray crystal diffraction.
• The vibrational modes were assigned with the support of DFT calculations.

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program.

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