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Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:778-84. doi: 10.1016/j.saa.2014.06.057. Epub 2014 Jun 19.

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

Author information

  • 1College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, China. Electronic address: huxlcsy@hotmail.com.
  • 2Department of Chemistry and Chemical Engineering, Heze University, Heze 274015, China.
  • 3College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, China.

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.

Copyright © 2014 Elsevier B.V. All rights reserved.

KEYWORDS:

Chiral ionic liquid; DFT; Synthesis; Vibrational spectra

PMID:
25000565
[PubMed - in process]
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