Title
Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
963(2010) :2/3 , p. 137-144
ISSN
0022-2860
ISI
000274867800008
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
FT-Raman and FT-IR spectra of 3-amino-2-phenyl quinazolin-4(3H)-one were recorded and analyzed. The vibrational wavenumbers of the title compound have been computed using the HartreeFock/6-31G* and B3LYP/6-31G* basis sets and compared with the experimental data. The prepared compound was identified by NMR and mass spectra. The red shift of the NH stretching wavenumber indicates the weakening of the NH bond. The simultaneous IR and Raman activation of the Cdouble bond; length as m-dashO stretching mode gives the charge transfer interaction through a π-conjugated path. The first hyperpolarizability, Infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The assignments of the normal modes are done by potential energy distribution (PED) calculations. Optimized geometrical parameters of the title compound are in agreement with reported similar structures.
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