FT‐IR,FT‐Raman and DFT calculations of 3‐{[(4‐fluorophenyl)methylene]amino}‐2‐phenylquinazolin‐4(3H)‐one

Fourier transform (FT)‐Raman and Fourier transform infrared (FT‐IR) spectra of 3‐{[(4‐fluorophenyl)methylene]amino}‐2‐phenylquinazolin‐4(3H)‐one were recorded and analyzed. The vibrational wavenumbers of the title compound were computed using the B3LYP/6‐31G* basis and compared with the experimental data. The prepared compound was identified by NMR and mass spectra. The simultaneous IR and Raman activation of the CO stretching mode shows a charge transfer interaction through a π‐conjugated path. The first hyperpolarizability and infrared intensities are reported. The assignments of the normal modes are done by potential energy distribution (PED) calculations. Copyright © 2008 John Wiley & Sons, Ltd.