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Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one
Chacko Yohannan Panicker (1,*)
, Hema Tresa Varghese (2) , Kalappat Raman Ambujakshan (3) , Samuel Mathew (4) , Subarna Ganguli (5) , Ashis Kumar Nanda (6) , Christian Van Alsenoy (7) , Sheena Mary Yohannan (8) (1) Department of Physics, Thangal Kunju Musaliar College of Arts and Science, Kollam, Kerala, IN-691005, India
(2) Department of Physics, Mar Ivanios College, Nalanchira, Trivandrum, Kerala, IN-695015, India
(3) Department of Physics, Muslim Educational Society Ponnani College, Ponnani South, Malappuram, Kerala, IN-679586, India
(4) Department of Physics, Mar Thoma College, Thiruvalla , Kerala, IN-689103, India
(5) Calcutta Institute of Pharmaceutical Technology and Allied Health Sciences, Banitabla, Uluberia, Howrah, IN-711316, India
(6) Department of Chemistry, North Bengal University, Raja Rammohunpur, Siliguri, IN-734013, India
(7) Chemistry Department, University of Antwerp, Universiteitsplein 1, Antwerp, B2610, Belgium
(8) Department of Physics, University College, Trivandrum, Kerala, IN-695034, India
(*) Corresponding Author
Received: 24 Mar 2010 | Accepted: 24 Mar 2010 | Published: 31 Mar 2010 | Issue Date: March 2010
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.
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DOI: 10.5155/eurjchem.1.1.37-43.10
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