Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Chacko Yohannan Panicker; Hema Tresa Varghese; Kalappat Raman Ambujakshan; Samuel Mathew; Subarna Ganguli; Ashis Kumar Nanda; Christian Van Alsenoy; Sheena Mary Yohannan

doi:10.5155/eurjchem.1.1.37-43.10

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Published: Mar 31, 2010

DOI: https://doi.org/10.5155/eurjchem.1.1.37-43.10

Keywords:

Quinazoline, IR Spectra, Raman Spectra, DFT calculations, PED

Section

Research Article

Issue

Vol. 1 No. 1 (2010): March 2010

Dates

Received 2010-03-24
Accepted 2010-03-24
Published 2010-03-31

Chacko Yohannan Panicker

Department of Physics, Thangal Kunju Musaliar College of Arts and Science, Kollam, Kerala, IN-691005, India

Hema Tresa Varghese

Department of Physics, Mar Ivanios College, Nalanchira, Trivandrum, Kerala, IN-695015, India

Kalappat Raman Ambujakshan

Department of Physics, Muslim Educational Society Ponnani College, Ponnani South, Malappuram, Kerala, IN-679586, India

Samuel Mathew

Department of Physics, Mar Thoma College, Thiruvalla , Kerala, IN-689103, India

Subarna Ganguli

Calcutta Institute of Pharmaceutical Technology and Allied Health Sciences, Banitabla, Uluberia, Howrah, IN-711316, India

Ashis Kumar Nanda

Department of Chemistry, North Bengal University, Raja Rammohunpur, Siliguri, IN-734013, India

Christian Van Alsenoy

Chemistry Department, University of Antwerp, Universiteitsplein 1, Antwerp, B2610, Belgium

Sheena Mary Yohannan

Department of Physics, University College, Trivandrum, Kerala, IN-695034, India

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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Panicker, C. Y.; Varghese, H. T.; Ambujakshan, K. R.; Mathew, S.; Ganguli, S.; Nanda, A. K.; Alsenoy, C. V.; Yohannan, S. M. Ab Initio and Density Functional Theory Studies on Vibrational Spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-Phenylquinazolin-4(3H)-One. Eur. J. Chem. 2010, 1, 37-43.

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