Abstract

The electronic properties for calculating molecular structure parameters of the anthracene mixing with nitro molecules were investigated depending on the density functional theory. The best geometry for the structures of the studied molecules was investigated by using a 6-31G* basis set. The optimized structures, total energies, electronic states, energy gaps, electron affinities, global hardness, global electrophilicity, dipole moment and dipole polarizability, were calculated for the positional variation of the Nitro subgroup in the anthracene. As a result, the total energy for anthracene was increasing linearly with the change in the positions effective when added nitro molecule. Energy gap markedly reduced within change the positions effective when added nitro molecule locations first, second and ninth, where it gradually diminished, and then go up again. The forbidden energy gap was reduced and the Nitroanthracene molecule has the smallest value so the results showed a decrease in gap energies and the presence of the nitro group is likewise actively electron-withdrawing, via C−H bonds alpha to the nitro group can be acidic.