Calculating Structural, Electronics Structures, Electronic Properties and IR Spectra of Pentacene Molecule

Abstract: A theoretical has been carried out of calculating molecular structure parameters of pentacene molecule (C22H14) and effects adding of fluoride atoms situted in different positions was performed by using Density Functional Theory (DFT). The substituent effect on the structure of molecule and electronic structures for the position variation of the fluoride substituent,s in the pentacene molecule were carried out. The optimized structure,electronic states, total energies, energy gaps(2.090-2.195 eV), ionization potentials (5.057-5.264 eV), electron affinities(2.967-3.068 eV), chemical potential, hardness, softeness, electrophilictity, and IR spectrum were calculated. The results showed an decrease in energy gaps and increases in the electronic properties