Theoretical Study on the High Polymer Molecular Weight of Heteroatom-Substituted Constrained Geometry Catalyst

摘要

This theoretical study investigates the high molecular weight (Mw) production in copolymerization of ethylene and 1-octene using heteroatom-substituted constrained geometry catalysts (CGCs). The research explores the correlation between chain termination reactions and polymer molecular weight, revealing that the Gibbs free energy barrier of the chain termination reactions is positively linked to the molecular weight. Quantitative structure–property relationship models were constructed, indicating that molecular descriptors such as atom charge, orbital energy, and buried volume significantly influence the polymer molecular weight.