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Towards the Limits of Vibrational Circular Dichroism Spectroscopy: VCD Spectra of Some Alkyl Vinylethers
Author(s) -
Zinna Francesco,
Pescitelli Gennaro
Publication year - 2016
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.22555
Subject(s) - chemistry , vibrational circular dichroism , alkyl , conformational isomerism , density functional theory , spectroscopy , circular dichroism , spectral line , computational chemistry , spectrum (functional analysis) , molecular physics , molecule , crystallography , organic chemistry , physics , quantum mechanics
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. Chirality 28:143–146, 2016 . © 2015 Wiley Periodicals, Inc.