FT-Raman and FT-IR spectra and DFT calculations of chalcone
(2E)-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one
VIBRATIONAL SPECTROSCOPY, (2018)DOI: 10.1016/j.vibspec.2018.04.007
Abstract
The chalcone compound (2E)-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one of
chemical formula C15H13NO was synthesized and structurally characterized
using Nuclear Magnetic Resonance (NMR). The spectroscopy investigation
has been carried out by Fourier Transform Raman (FT-Raman), Fourier
Transform infrared (FT-IR) and Density Functional Theory (DFT)
calculations. The FT-IR and FT-Raman spectra of polycrystalline samples
were recorded at room temperature in the regions 400 cm(-1) to 4000
cm(-1) and 40 cm(-1) to 4000 cm(-1), respectively. DFT calculation was
performed with the objective to assign the normal modes of the material.
A comparison with experimental spectra allowed us to assign all the
normal modes of this material. The description of the normal modes was
done both considering the potential energy distribution (PED) and on the
basis of previous studies of vibrational spectroscopy of other chalcone
substances.