title: Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine.
abstract: 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.
authors.affiliation: College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, China. Electronic address: huxlcsy@hotmail.com.
authors.forename: Shuya
authors.initials: S
authors.lastname: Cui
authors.affiliation: Department of Chemistry and Chemical Engineering, Heze University, Heze 274015, China.
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Hu
mesh_terms: D018360:Crystallography, X-Ray; D052578:Ionic Liquids / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D010627:Phenethylamines / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D052578:Ionic Liquids; D010627:Phenethylamines; C033198:1-phenethylamine
keywords: Chiral ionic liquid; DFT; Synthesis; Vibrational spectra