Journal
JOURNAL OF RAMAN SPECTROSCOPY
Volume 40, Issue 5, Pages 527-536Publisher
WILEY
DOI: 10.1002/jrs.2159
Keywords
quinazoline; IR spectra; Raman spectra; DFT calculations; PED
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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 pi-conjugated path. The first hyperpolarizability and infrared intensities are reported. The assignments of the normal modes are done by potential energy distribution (PIED) calculations. Copyright (c) 2008 John Wiley & Sons, Ltd.
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