Publication
Title
FT-IR and FT-Raman spectra and **ab initio** calculations of 3-{[(2-hydroxyphenyl) methylene]amino}-2-phenylquinazolin-4(3H)-one
Author
Abstract
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.
Language
English
Source (journal)
Journal of Raman spectroscopy. - Dordrecht
Publication
Dordrecht : 2009
ISSN
0377-0486
Volume/pages
40:9(2009), p. 1262-1273
ISI
000270692700027
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 17.11.2009
Last edited 22.05.2017
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