Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one
Open Access
- 31 March 2010
- journal article
- Published by European Journal of Chemistry in European Journal of Chemistry
- Vol. 1 (1), 37-43
- https://doi.org/10.5155/eurjchem.1.1.37-43.10
Abstract
The infrared and Raman spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock and DFT (B3LYP) levels of theory using the standard 6-31G* basis. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The proposed assignments of normal modes are based on potential energy distribution (PED) analysis. Calculated infrared intensities and first hyperpolarizability are reported. The prepared compound was identified by NMR and mass spectra. The phenyl C-C 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. The calculated first hyperpolarizability is comparable with the reported values of similar structures and is an attractive object for further studies of non linear optics.Keywords
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