Insight into the dynamic catalytic process of constrained-geometry catalysts for ethylene/1-octene copolymerization: a density functional theory study

Abstract Constrained-geometry catalysts (CGCs), a pivotal class of metallocene catalysts used in polyolefin elastomer synthesis, have been attracting significant research attention. Herein, density functional theory was used to systematically investigate the complete copolymerization mechanism of ethylene and 1-octene catalyzed by CGCs. The results revealed that copolymerization followed consistent kinetic patterns, and a key structural angle within the CGC framework was identified as a critical factor influencing catalytic activity.