Investigating the Effect of Nitro Groups on the Electronic Properties of Phenanthrene Compound

Abstract

Theoretical study for calculating the electronic structure of phenanthrene compound and its simplest derivatives with nitro groups in different positions was performed using density functional theory (DFT) based on the hybrid function of three parameters. Lee-Yang-Parr [B3LYP] with 6-31 [d, p] basis set was used to investigate the effect of nitro groups on the electronic properties of phenanthrene compound. All calculations were obtaind by employing the used method using the Gaussian 09 package of programs. The energy gaps, total energies, the energy of HOMO and LUMO, softness, dipole moment, Fermi level, molecular symmetry, electrochemical hardness, electron density, electrostatic potential surfaces and infrared spectra were calculated. The results showed that the electronic properties of phenanthrene molecule are affected by the added nitro group. The total energy, energy gap and the HOMO and LUMO energy decreased compared with the original molecule. The ionization potential (IP), electron affinity (EA) and Fermi level (Ef) are increased compared with the original molecule.

Keywords: B3LYP/DFT calculations, Phenanthrene molecule, Nitro group, Energy gap, Ionization potential.