Vibrational analysis of isopropyl nitrate and isobutyl nitrate.

@article{Mclaughlin2002VibrationalAO,
  title={Vibrational analysis of isopropyl nitrate and isobutyl nitrate.},
  author={R. Mclaughlin and Ben Bird and P. Reid},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2002},
  volume={58 12},
  pages={
          2571-80
        }
}
Raman and infrared spectra of isopropyl nitrate and isobutyl nitrate are reported. These spectra are used in combination with computational studies employing density functional theory at the B3-LYP/6-31G* level to assign the vibrational transitions to their corresponding normal coordinates. Similar to other alkyl nitrates, the frequency of the NO2 symmetric stretch remains relatively unchanged while the asymmetric stretch shifts to lower frequency with increasing alpha-carbon substitution. The… Expand
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