Theoretical Study of Electronic Properties of Some Aromatic Rings: B3LYP/DFT Calculations

Abstract

Theoretical studies on some aromatic rings included the  pyridine, pyrimidine, pyrazine and  pyridazine molecules were performed using DFT. Based on B3LYP with 6-31(d, p)basis sets was used to investigate the effect of different position of nitrogen atom on the electronic and structure properties of benzene. The optimized structure, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophlicity, dipole moment and dipole polarizability were calculated. The harmonic vibration frequencies calculated and compared with available experimental data. The results showed a decrease in gap energies and improve the electronic properties.

Keywords: B3LYP, DFT, optimization, energy gap, and vibration frequency.