Study Effect of Nitro group on Some Properties Polycyclic Aromatic Hydrocarbons (Anthracene; Phenanthrene)

In this study, the amount of change in the bond length between atoms, and the energy gap range was calculated for the Anthracene and Phenanthrene mixing with nitro molecules. It 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 were calculated for the positional variation of the Nitro subgroup in the Anthracene and Phenanthrene. As a result, the total energy for Polycyclic Aromatic Hydrocarbons (PAHs) 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 for Nitro-Anthracene Compounds, and also Nitro-Phenanthrene Compounds at position 1, 2, 3, 4, 9 Nitro Phenanthrene. The forbidden energy gap was reduced and the 2-Nitroanthracene; 2-NitroPhenanthrene 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.