Title
FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Dordrecht ,
Subject
Chemistry
Source (journal)
Journal of Raman spectroscopy. - Dordrecht
Volume/pages
40(2009) :5 , p. 527-536
ISSN
0377-0486
ISI
000266611900009
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
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