A Study OF the Electronic Structure of Azabenzen Molecules: by B3LYP-DFT Density Functional Calculation

Abstract

In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molecule was a reference. Electronic properties of azabenzene molecules were investigated depending on the three parameters (B3LYP) density functional theory. The best geometry for all molecules were investigated using (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities by use adiabatic and koopman methods . Adding CN cluster atoms  in different position for the less Eg (pyridazine)molecular leads to decrease the energy gap in the second position comparison with the pyridazine molecular.