THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD

被引：3
作者：
Li, Hua-yi [1 ]
Duan, Bao-gen [1 ]
Hu, You-liang [1 ]
机构：
[1] Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Joint Lab Polymer Sci & Mat, Beijing 100190, Peoples R China
来源：
CHINESE JOURNAL OF POLYMER SCIENCE | 2009年 / 27卷 / 05期
基金：
美国国家科学基金会;
关键词：
Ethylene; Oligomerization; Fe catalyst; Molecular mechanics (MM); Net charge equilibration (QEq); ZIEGLER-NATTA CATALYSTS; LINEAR ALPHA-OLEFINS; COBALT COMPLEXES; 2,6-BIS(IMINO)PYRIDYL IRON; CYCLOPENTADIENYL-RING; POLYMERIZATION; ETHENE; FLUORO;
D O I：
10.1142/S0256767909004412
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
Bis(imino) pyridyl Fe(II) complexes are important catalysts in ethylene oligomerization for preparing alpha-olefins. The metal net charge-activity relationship of bis(imino) pyridyl Fe( II) complexes was investigated by molecular mechanics ( MM) and net charge equilibration (QEq) method with modified Dreiding force field. It was found that metal net charge was in reverse ratio to ethylene oligomerization activity. Electron-donor substituents with less steric hindrance to the central metal were favorable to Fe complex activity. Metal net charge-activity relationship could be used to assist the design of new Fe oligomerization catalysts with higher activity.
引用
收藏
页码：711 / 717
页数：7
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