title: Towards the Limits of Vibrational Circular Dichroism Spectroscopy: VCD Spectra of Some Alkyl Vinylethers.
abstract: Three alkyl vinylethers from our collection of chiral samples were investigated through VCD spectroscopy, in combination with Density Functional Theory (DFT) calculations. Despite the simplicity of the compounds, reproducing all the spectral 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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Zinna
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
authors.forename: Gennaro
authors.identifier: http://orcid.org/0000-0002-0869-5076
authors.initials: G
authors.lastname: Pescitelli
keywords: DFT calculations; Fermi resonance; VCD; absolute configuration; chiroptical spectroscopy; conformational analysis; cryptochirality; infrared spectroscopy