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International Journal of Spectroscopy
Volume 2011, Article ID 905045, 11 pages
http://dx.doi.org/10.1155/2011/905045
Research Article

Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study

1Faculté Polydisciplinaire de Safi, Université Cadi Ayyad, 46000 Safi, Morocco
2Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482, USA

Received 26 July 2011; Accepted 30 August 2011

Academic Editor: Jean-Valère Naubron

Copyright © 2011 A. Aamouche and P. J. Stephens. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

As mentioned in the article, four stable conformations I-IV emerged from DFT calculations of (+)-1. IR and VCD spectra were synthesized from frequencies, dipole strengths and rotational strengths, assuming Lorentzian band shapes. We present in Table 3 these raw spectral parameters provided by B3PW91/6-31G* calculation.

  1. Supplementary Material 1
  2. Supplementary Material 2
  3. Supplementary Material 3