Zusammenfassung
Flavonoids are secondary metabolites of plants which perform various
functions. One subclass of flavonoid is auronol that can present
immunostimulating activity. In this work Fourier-Transform Infrared with
Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman
(FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were
obtained at room temperature. Theoretical calculations using Density
Functional Theory (DFT) were performed in order to assign the normal
modes and to interpret the spectra of the derriobtusone A molecule. The
FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room
temperature in the regions 600 cm(-1) to 4000 cm(-1) and 40 cm(-1) to
4000 cm(-1), respectively. The normal modes of vibrations were obtained
using Density Functional Theory with B3LYP functional and 6-31G+ (d,p)
basis set. The calculated frequencies are in good agreement with those
obtained experimentally. Detailed assignments of the normal modes
present in both the Fourier-Transform infrared and the Fourier-Transform
Raman spectra of the crystal are given. (C) 2016 Elsevier B.V. All
rights reserved.
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