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

Chemistry Letters 2026

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Authors: Ying Liu, Long Lin, Junyu Lei, Shangtao Chen, Xiaoliang Yu, Tao Jiang, Bing Yan
DOI: 10.1093/chemle/upag019
Cited by: 0
References: 24

Abstract

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.

Fields of Study & Subjects

Organometallic Complex Synthesis and Catalysis Synthetic Organic Chemistry Methods Advanced Polymer Synthesis and Characterization

Publication details

Journal / source
Chemistry Letters
Volume
55
Issue
3
Publication date
29 January 2026
Language
EN