.H.Ali, J., A . Jassim, N. (2013). The quantum mechanical study of some of nitrone compounds Using density function theory(DFT , B3LYP/6-31G). , 9(2), 47-64.
Jaafar .H.Ali; Neda. A . Jassim. "The quantum mechanical study of some of nitrone compounds Using density function theory(DFT , B3LYP/6-31G)". , 9, 2, 2013, 47-64.
.H.Ali, J., A . Jassim, N. (2013). 'The quantum mechanical study of some of nitrone compounds Using density function theory(DFT , B3LYP/6-31G)', , 9(2), pp. 47-64.
.H.Ali, J., A . Jassim, N. The quantum mechanical study of some of nitrone compounds Using density function theory(DFT , B3LYP/6-31G). , 2013; 9(2): 47-64.

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

journal of kerbala university
Article 1, Volume 9, Issue 2, 2013, Pages 47-64    PDF (0 K)
Authors
Jaafar .H.Ali; Neda. A . Jassim
Abstract
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 .
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