Theoretical study of geometry optimization and energies for aminobenzene-thiophene-nitrobenzene as a donor-bridge-acceptor molecular system : B3LYPDFT calculations

Abstract EN

This research deals with the B3LYP/6-31G (d, p) density functional theory calculations to calculate the geometry optimization and energies of donor-bridge-acceptor D-B-A molecular system.

Depending on Koopman's theorem under the orbital-vertical theory, the electronic states ( HOMO and LUMO ) of such system has been calculated.

The results showed that the hybrid functional used in the description of the studied molecular system has proved its validity in calculating the HOMO and LUMO energies and the other electronic properties, and it is suitable for studying the geometry optimization for the organic molecular system.

The energy level diagram shows that there are localized orbitals in different parts of the D-B-A molecular system in which that satisfies important property for the D-B-A system as a molecular electronics.