FT-Raman and FT-IR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one

• Published in: Vibrational spectroscopy 2018-07, Vol.97, p.1-7
• Main Authors: Santiago, R.N.S., Freire, P.T.C., Teixeira, A.M.R., Bandeira, P.N., Santos, H.S., Lemos, T L.G., Ferraz, C.A.N.
• Format: Article
• Language: English
• Subjects: Chalcone; Chemical synthesis; Density functional theory; Energy distribution; Fourier transforms; Infrared spectroscopy; IR spectroscopy; Mathematical analysis; Molecular chemistry; Molecular physics; NMR; Nuclear magnetic resonance; Organic chemistry; Particle physics; Potential energy; Raman scattering; Raman spectra; Spectrum analysis
• ISSN: 0924-2031; 1873-3697
• DOI: 10.1016/j.vibspec.2018.04.007

[Display omitted] 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.