石油化工2026，Vol.55Issue(1)：47-56,10.DOI:10.3969/j.issn.1000-8144.2026.01.007
茂金属催化剂对乙烯/丙烯共聚物序列分布的影响
Influence of metallocene catalyst on the sequence distribution of ethylene/propylene copolymer
摘要
Abstract
This study investigated how five metallocene catalysts M1-M5 controlled the sequence distribution of ethylene/propylene copolymers.It used density functional theory at the B3LYP level with a polarizable continuum solvation model.Monomer insertion energy barries,transition state geometric parameters,and energy gradients were calculated.The study validated these computational results using 13C NMR.The results show that first ethylene insertion with significantly lower energy barries(15.5 kcal/mol)than propylene(18.5 kcal/mol).The binary sequence distributions exhibit a pronounced negative correlation with the total energy barries of two consecutive insertions.This correlation confirms an energy-dominated control mechanism.Ternary sequence distribution requires additional structural parameters of the transition state,such as steric and electronic effects.In summary,energy and structural parameters synergistically control the sequence distribution of copolymers,providing a theoretical basis for the design of high-performance polyolefin catalysts.关键词
茂金属催化剂/乙烯/丙烯共聚/密度泛函理论/序列分布Key words
metallocene catalyst/ethylene/propylene copolymerization/density functional theory/sequence distribution分类
化学化工引用本文复制引用
郭其顺,胡泓梵,杨通,王科峰,于晓亮,闫冰..茂金属催化剂对乙烯/丙烯共聚物序列分布的影响[J].石油化工,2026,55(1):47-56,10.基金项目
中国石油科技创新基金项目(2024DQ02-0217) （2024DQ02-0217）
国家自然科学基金面上项目(22478305) （22478305）
中国博士后科学基金面上项目(2022M721431) （2022M721431）
天津市自然科学基金面上项目(23JCYBJC00890). （23JCYBJC00890）
