Study of Geometrical Optimization and Some Electronic Properties of D-B-A Molecular System

Abstract

This work deals with designing donor - bridge - acceptor molecular system depending on Aviram – Ratner model and calculating the geometrical parameters and energies for the D- B-A and it is components. Benzene ring is the basic part for all the components of such molecular system. The LUMO-HOMO energy gap for the studied structures showed that the D-B-A molecular system has a suitable small energy gap. The results showed that this new molecular system is more reactive in charge transfer process and has good semiconductor properties.

Keywords:B3LYP , DFT, , energy gap, HOMO ,LUMO and polarizability.