Ancillary ligand effects on α-olefin polymerization catalyzed by zirconium metallocene: a computational study,RSC Advances

当前位置： X-MOL 学术 › RSC Adv. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Ancillary ligand effects on α-olefin polymerization catalyzed by zirconium metallocene: a computational study
RSC Advances ( IF 3.9 ) Pub Date : 2022-08-01 , DOI: 10.1039/d2ra03180a
Yanan Zhao ₁ , Xianming Xu ₂ , Yulong Wang ₂ , Tong Liu ₂ , Hongpeng Li ₂ , Yongjun Zhang ₂ , Libo Wang ₂ , Xiuhui Wang ₂ , Simeng Zhao ₂ , Yi Luo _{1,

3}

Affiliation

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.

中文翻译：