Quantitative evaluation of IR and corresponding VCD spectra

in: Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy (2024)
Mayerhöfer, Thomas G.; Singh, Ankit Kumar; Huang, Jer-Shing; Krafft, Christoph; Popp, Jürgen
Classical electromagnetic theory applied to infrared (IR) and vibrational circular dichroism (VCD) spectra of chiral compounds can provide useful insights, such as the fact that the area of all bands of wavenumber-normalized absorbance above zero must be the same as the area below zero. Additionally, dispersion analysis based on wave optics and dispersion theory, which was extended by Born and Kuhn to include chiral substances, can be used to quantitatively describe the dielectric function and the chiral admittance functions that shape IR and VCD spectra. For dispersion analysis, pairs of coupled oscillators, with five different kinds of parameters, namely oscillator strength, damping, oscillator position, vertical distance between coupled oscillators, and the coupling constant are used to model the dielectric functions and chiral admittance functions. We report the results of such an analysis for á-Pinene and Propylene oxide. For most bands, the oscillator model using two coupled oscillators is sufficient to achieve a good correspondence between experimental and modelled data.

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