Characterization of Donor-Bridge-Acceptor Based on Aviram-Ratner Model

Abstract

     Current study focuses on the structural, electronic and spectroscopic properties of the D-B-A molecular system using the functional theory. B3LYP hybrid functional was used together with the large basis sets 6-31G for describing the structures under study. Gaussian 09 software package was used for all calculations. The electronic properties were calculated according to the Koopmans theorem. The examined D-B-A system has a sufficient gap and there are orbitals at various positions in the molecular system can gave the system new electronic properties. The transition states were calculated using the TD-SCF / DFT method.