Towards the limits of vibrational circular dichroism spectroscopy: VCD spectra of some alkyl vinylethers
Francesco Zinna, Gennaro Pescitelli
Three alkyl vinylethers from our collection of chiral samples were investigated through VCD spectroscopy, in combination with DFT calculations. Despite the simplicity of the compounds, reproducing all the spectra features is an involved task, since the many significantly populated conformers contribute to the total VCD spectrum with bands which often have opposite signatures. Nevertheless, we show that certain bands can be satisfactorily reproduced by calculation and therefore they may be employed for the determination of absolute configuration in these and similar compounds, for which no simple alternative method is available.
Vibrational circular dichroism, DFT calculations, chiroptical spectroscopy, cryptochirality, absolute configuration, infrared spectroscopy, conformational analysis, Fermi resonance