Electronic Structure, IR and UV-Vis Spectra of Some Suggested Ziegler-Natta Catalysts

Abstract

Three aluminum metal complexes were suggested as Ziegler-Natta catalysts and studied theoretically at the ground and excited states. Becke’s three parameter exchange with Lee, Yang, and Parr correlation functional) density functional theory and SDD (Stuttgart Dresden triple zeta ECPs (Effective-Core Potential))basis sets calculations were employed to study the electronic structure and IR-spectra of the complexes. Time dependent of DFT method is used to calculate the excitation energies and electronic transitions for each complex. The results of density of state(DOS) and the distribution of HOMO and LUMO showed these complexes are good suggestion to play role for polymerization processes as catalysts. Theresults showed that the excitation energies lie in the UV-Vis region.

Keywords

• DOS
• Transition states,
• IR-Spectrum and electrophilic index.