Study spectral properties and molecular structure of organic semiconductor compound

Abstract

"In this work, organic semiconductor molecule is optimized at Spartan program by using three theoretical method (DFT, Hartree Fock , Moller Plesset) depending on hyperchem 8.0 program. Pentacene (organic semiconductor compound) was a reference. The electronic properties of our title compound depending on HOMO and LUMO energies were investigated as total energy, chemical hardness, electron affinity, electrophlicity index and softness. The various IR, Raman, UV and NMR (1HNMR .13CNMR) spectra, frequencies, vibrational modes, the spectral properties of the Pentacene molecule and the distance of atomic and the angles values of the molecule were studied in three methods. The potential energy is plotted as a function of bond length for our molecule at different lengths with dissociation energies as well as atomic charge. All results show convergence in the values by three theories"