ISSN: 1813-0410

Author : A . Jassim, Neda.


The quantum mechanical study of some of nitrone compounds Using density function theory(DFT , B3LYP/6-31G)

Jaafar .H.Ali; Neda. A . Jassim

journal of kerbala university, 2013, Volume 9, Issue 2, Pages 47-64

The study involves the application of quantum mechanical calculations using density function theory (DFT) with B3LYP/6-31G on a number of nitrone compounds that containing substitutes (OCH3 , CH 3, NO2 , OH , Br , Cl) for the purpose of calculation the equilibrium geometries, energies of HOMO , LUMO orbital , ionization energies , electronic densities , the vibrational modes .
The effect of substitutes on stability of each studied molecule is investigated . The standard thermodynamic functions ( U0 , H0 , S0 ,G0 ,A0 ) and Ultraviolet spectra for all substituted nitrone molecules were also investigated.These compounds are compared with the nonsubstituted nitrone compound .