Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one

FT-Raman and FT-IR spectra of 3-amino-2-phenyl quinazolin-4(3H)-one were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the Hartree–Fock/6-31G∗ and B3LYP/6-31G∗ basis sets and compared with the experimental data. The prepared compound was identified by NMR and mass spectra. The red shift of the NH stretching wavenumber indicates the weakening of the NH bond. The simultaneous IR and Raman activation of the CO stretching mode gives the charge transfer interaction through a π-conjugated path. The first hyperpolarizability, Infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The assignments of the normal modes are done by potential energy distribution (PED) calculations. Optimized geometrical parameters of the title compound are in agreement with reported similar structures.