Density functional theory calculations of electronic structure for aluminum metal complexes

Abstract EN

Electronic structures of three suggested aluminum metal complexes are relaxusing SDD-B3LYP/DFT method.

The structural parameters and energies werecalculated for each complex.

The excitation energy of the complex was obtainedby using the TD-DFT/B3LYP method with SDD basis sets.

EHOMO, ELUMOand LUMO-HOMO energy gap, global hardness and softness were calculated topredict the chemical activity of the complexes.

That results showed the aluminummetal complexes play a significant rule such as catalysts in many chemical reactionsas in polymerization processes.