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.

FT-IR spectra of 5-methyl-2-(p-methylaminophenyl)benzoxazole was recorded and analysed. The vibrational frequencies of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values.

No abstract

No abstract

The infrared and Raman spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock and DFT (B3LYP) levels of theory using the standard 6-31G* basis. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The proposed assignments of normal modes are based on potential energy distribution (PED) analysis. Calculated infrared intensities and first hyperpolarizability are reported. The prepared compound was identified by NMR and mass spectra. The phenyl C-C stretching modes are equally active as strong bands in both IR and Raman spectra, which are responsible for hyperpolarizability enhancement leading to nonlinear optical activity. The calculated first hyperpolarizability is comparable with the reported values of similar structures and is an attractive object for further studies of non linear optics.

Fourier transform infrared (FT-IR) and Fourier transform (FT) Raman spectra of 3-{[(2-hydroxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one were recorded and analyzed. The vibrational wavenumbers of the title compound were computed using HF/6-31G * and 6-311G * basis sets and compared with experimental data. The assignments of the normal modes are done by potential energy distribution (PED)calculations. The prepared compound was identified by nuclear magnetic resonance (NMR) and mass spectra. Optimized geometrical parameters of the title compound are in agreement with reported structures. Shortening of CN bond lengths reveal the effect of resonance. The simultaneous IR and Raman activations of the C O stretching mode shows a charge transfer interaction through a π-conjugated path. The first hyperpolarizability, infrared intensities andRaman activities are reported. The phenyl C-C stretching modes are equally active as strong bands in both IR and Raman spectra, which are responsible for hyperpolarizability enhancement leading to nonlinear optical activity.