Designing The Molecular System(Donor-Nanobridge-Acceptor) Employing the Aviram-Ratner Model
Hamid Ibrahim Abbood, Khalid Jabbar Mutashar · International Journal of Scientific Research in Science Engineering and Technology · 2015
Present study depends on Aviram – Ratner model to designing molecular electronic system as a donor -nanobridge acceptor and calculating the geometrical parameters and energies for the D- NB-A molecular system and it is components by B3LYP/DFT Calculations. The LUMO-HOMO energy gap for the studied structures showed that the substituents adding to the phenyl ring lead to a new electronic materials and the D-NB-A molecular system has a suitable small energy gap. The results showed that the new D-NB-A molecular system is more reactive in charge transfer processes compared with it is components.