الخلاصة

Electronic structures of three suggested aluminum metal complexes are relax using SDD-B3LYP/DFT method. The structural parameters and energies were calculated for each complex. The excitation energy of the complex was obtained by using the TD-DFT/B3LYP method with SDD basis sets. EHOMO, ELUMO and LUMO-HOMO energy gap, global hardness and softness were calculated to predict the chemical activity of the complexes. That results showed the aluminum metal complexes play a significant rule such as catalysts in many chemical reactions as in polymerization processes.