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Published on: July 18, 2017
Investigations on the Multicentered Active Sites of Ziegler-Natta Polypropylene Catalysts through Multi-Models of the
Shuxuan Tang1, Haitao Liu1, Zhuang Zhuang1
1Division of Polypropylene Research, SINOPEC (Beijing) Research Institute of Chemical Industry Co., Ltd., Beijing 100013, China.
Abstract:
The Ziegler-Natta (ZN) catalyst has unshakable importance to the polypropylene (PP) industry. Until now, theoretical research on the distribution of active centers in ZN catalysts is quite rare. It remains a challenge to understand the relationship between internal donor (ID) and molecular weight distribution (MWD) of the PP material. In this work, a series of MgCl2 models were designed, and both diether- (IDs 1 and 2) and diester-type (IDs 3 and 4) IDs were selected for theoretical research. The ID adsorption energies of MgCl2-ID and MgCl2-ID-TiCl4 clusters were obtained by DFT calculations. The results revealed that the structural flexibility and steric hindrance of the ID molecule and the Lewis acidity and stereoeffect of MgCl2 play a critical role in the distribution of multicentered active sites in the ZN catalyst. Moreover, the results of ID adsorption energies showed a surprising relationship with the experimental MWD. Our work provides a systematic study on the ID adsorption of the ZN catalyst and a unique perspective in understanding the relationship between the ID structure and MWD of PP.
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