Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.

@article{Devlin2002ConfigurationalAC,
  title={Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.},
  author={Frank J Devlin and Philip J. Stephens and C Osterle and Kenneth B. Wiberg and James R. Cheeseman and Michael J. Frisch},
  journal={The Journal of organic chemistry},
  year={2002},
  volume={67 23},
  pages={8090-6}
}
The chiral monosubstituted derivatives of spiropentane, spiropentylcarboxylic acid methyl ester, 1, and spiropentyl acetate, 2, have been synthesized in optically active form. Configurational and conformational analysis of 1 and 2 has been carried out using infrared (IR) and vibrational circular dichroism (VCD) spectroscopies. Analysis of the experimental IR and VCD spectra has been carried out using ab initio density functional theory (DFT). For both 1 and 2, DFT predicts two populated… CONTINUE READING