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

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 CC 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 CC 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.