Research Paper : Study of the Electronic Properties for di-amino Naphthalene: B3LYP Density Functional Theory Calculations

AL-Khaykanee, Mohsin K. ; Aboud, H. Ibrahim;

Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (diamino) in different positions were performed using DFT. Based on B3LYP with 6-31(d, p) basis set was used to investigate the effect on the electronic and
structure properties for the positional variation of the amino subgroup in the naphthalene. The optimized structures, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, 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 the presence of the electron-donating groups leads to easy oxidation.