Publication
Title
Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one
Author
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.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2010
ISSN
0022-2860
Volume/pages
963:2/3(2010), p. 137-144
ISI
000274867800008
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 14.04.2010
Last edited 02.11.2017
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