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Vibrational circular dichroism: Predominant conformations and intermolecular interactions in (R)-(-)-2-butanol

Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 104, Issue: 46, Page: 10683-10687
2000
  • 41
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  • 11
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Metrics Details

  • Citations
    41
    • Citation Indexes
      41
  • Captures
    11

Article Description

Vibrational absorption and circular dichroism spectra of (A)-(-)-2-butanol have been measured in CS solutions in the 2000-900 cm region. Experimental spectra obtained at different concentrations have been compared with the ab initio predictions of absorption and VCD spectra obtained with density functional theory using B3LYP/6-31G* basis set for nine different conformers of (A)-2-butanol. The Boltzmann populations, obtained from Gibbs free energies, indicate the presence of all nine conformations for isolated molecule. Vibrational assignments have been proposed with the observed bands assigned mainly for the most stable conformers. The population weighted theoretical spectra are in satisfactory agreement with the experimental spectra obtained at dilute concentrations. The influence of intermolecular hydrogen bonding on the bands originating from C-O-H bending and C-O stretching is observed in the experimental spectra. © 2000 American Chemical Society.

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