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Theoretical Studies on the Isomers of Quinazolinone by first Principles

Author Affiliations

  • 1Physics Department, University of Lucknow, Lucknow, INDIA

Res. J. Recent Sci., Volume 1, Issue (3), Pages 11-18, March,2 (2012)

Abstract

The present communication is aimed at comparing the molecular structural properties, vibrational and energetic data of 2- and 4- quinazolinone, the two isomers of Quinazolinone, a biologically active hetrocyclic compound, in gas phase, due to their pharmacological activities and applications. The ground state properties of the two isomers have been calculated employing DFT/ B3LYP level of theory using the basis sets 6-311G(d), 6-311+G(d,p), 6-311++G(d,p). The dipole moment and mean polarizability are calculated to be 6.4687 Debye and 110.202/a.u. in case of 2- quinazolinone and for 4-quinazolinone these values are 1.4611 Debye and 107.663/a.u. at B3LYP/ 6-311++G(d,p) level of theory. MESP surfaces have also been drawn and compared. In order to obtain a complete description of molecular dynamics, vibrational wavenumber calculation along with the normal mode analysis, have been carried out at the DFT level.

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