Study of Some benzylidene aniline Derivatives Using Density Function theory ( DFT, B3LYP/6-32G)

Abstract

The research involves the application of the Gaussian program ( Gaussinan 09 ) utilizing density function theory (DFT) with B3LYP/6-32G of quantum mechanical calculations on a several of N-benzylidene aniline derivatives that containing substitutes (CH3, NO2). The calculations leads to find out electronic densities, ionization energies , geometries optimization, dipole moment , energies of HOMO , LUMO orbital , and also the vibrational modes were investigated using Chemchraft program .Spectra of Ultraviolet and standard thermodynamic functions ( U0 , H0 , S0 ,G0 ,A0 )for each substituted benzlidene aniline was additionally explored .The impact of substituted groups on stabilition of each examined molecule is explored. Data obtained of benzylidene aniline derivatives are compared with the benzylidene aniline.