Periodic DFT study of the donor interactions with the MgCl2 surface in the Ziegler–Natta catalytic system

Abstract

Using periodic DFT, the present study evaluated the interactions of donors with MgCl₂ surfaces. The selected donors included 1,3-dimethoxy-2,2-dimethylpropane, dimethoxydimethylsilane, and dimethyl phthalate. The absorption energies and distances of Mg–O were obtained from α-MgCl₂ (110), (100), and β-MgCl₂ (110), (100), and (104) surfaces. Donors on α and β-MgCl₂ (110) surfaces reflected the largest absorption energies among the complexes examined. Results indicated that the surface of MgCl₂ was controlled by choosing an appropriate electron donor. Findings indicated that control of the MgCl₂ surface may be achieved by selecting an appropriate electron donor. The results of the present work indicate that control of the MgCl₂ surface was attainable by appropriate selection of an electron donor; such a concept was utilizable in heterogeneous Ziegler–Natta olefin polymerization catalysis.