Vibrational circular dichroism of 1-amino-2-propanol and 2-amino-1-propanol: experiment and calculation

The vibrational circular dichroism (VCD) spectra of (S)-1-amino-2-propanol and (S)-2-amino- 1-propanol in non-aqueous solution have been investigated. The vibrational frequencies, infrared intensities and VCD intensities have been calculated for all the hydrogen-bonded conformers with ab initio wave functions at a 6-31G (0.3 ) basis set level. The VCD intensities have been calculated with the vibronic coupling theory a priori formalism. Comparison of the experimental and calculated spectra allows correlation of the major VCD features with a few predominant conformers.