Periodic DFT study of the donor interactions with the MgCl2 surface in the Ziegler–Natta catalytic system. Issue 16 (2nd February 2016)

• Record Type: Journal Article
• Authors: Xie, Kefeng; Zhu, Bochao; Xu, Renwei; Xu, Jingcheng; Liu, Peng
• Is Part Of: RSC advances. Volume 6:Issue 16(2016)
• Page Start: 13137
• Page End: 13144
• Publication Date: 2016-02-02
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra25362d
• Languages: English
• ISSNs: 2046-2069

Abstract

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. 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.