The Electronic Structure of Donor-Bridge-Acceptor: Density Functional Theory Calculations.
Keywords:Aviram-Ratner model, D-NB-A, energy gap, HOMO-LUMO, B3LYP/DFT.
Aviram-Ratner model was used to designing donor-nanobridge-acceptor D-NB-A molecular electronic system. Geometrical parameters and energies for the D-NB-A molecular system were investigated by the three parameters Lee-Yang-Parr density functional theory B3LYP/DFT Calculations. The LUMO-HOMO energy gap for the D-NB-A showed that the substituents adding to the phenyl ring lead to a new electronic material 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 (donor and acceptor).