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Updated: Sep 1, 2025

Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
Published on: October 18, 2019
Ancillary ligand effects on α-olefin polymerization catalyzed by zirconium metallocene: a computational study
Yanan Zhao1, Xianming Xu2, Yulong Wang2
1State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology Dalian 116024 China luoyi010@petrochina.com.cn.
Abstract:
The polymerization of α-olefins catalyzed by zirconium metallocene catalyst was systematically studied through experiments and density functional theory (DFT) calculations. Having achieved an agreement between theory and experiment, it was found that the effect of the catalyst ligand on the C[double bond, length as m-dash]C insertion reaction was significantly greater than that on the β-H elimination reaction. Therefore, the molecular weight of polymers can be increased by improving the activity of the C[double bond, length as m-dash]C insertion. In addition, in comparison with propylene, the chain length of α-olefins can directly affect the stereotacticity of polymerization products, owing to steric hindrance between the polymer chain and monomer.
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