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The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the C=O stretching mode in the carbamoyl moiety show a charge transfer interaction through a pi-conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the C=O bond and increases the double bond character of the C-N bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. Copyright (C) 2009 John Wiley & Sons, Ltd.

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 CO stretching mode shows a charge transfer interaction through a -conjugated path. The first hyperpolarizability and infrared intensities are reported. The assignments of the normal modes are done by potential energy distribution (PED) calculations.

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 CO stretching mode shows a charge transfer interaction through a -conjugated path. The first hyperpolarizability, infrared intensities and Raman activities are reported. The phenyl CC 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.