Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight

Abstract

The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It was found that the ground state energy of the system, gaps energy, electrophilicity, electronegativity and chemical hardness decreased with the increase in the number of acenes ring. From HOMO and LUMO energies, Ionization energies and electron affinity results, they show an improvement compare to the acenes molecules. Pentacene and the predicted molecules exhibit good electronic properties.