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

doi:10.1142/S0256767909004412

ICCAS OpenIR

	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
	Li, Hua-yi; Duan, Bao-gen; Hu, You-liang
	2009-09-01
Source Publication	CHINESE JOURNAL OF POLYMER SCIENCE
ISSN	0256-7679
Volume	27 Issue:5 Pages:711-717
Abstract	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.
Keyword	Ethylene Oligomerization Fe Catalyst Molecular Mechanics (Mm) Net Charge Equilibration (Qeq)
DOI	10.1142/S0256767909004412
Indexed By	SCI
Language	英语
WOS ID	WOS:000269451500013
Publisher	WORLD SCIENTIFIC PUBL CO PTE LTD
Citation statistics	Cited Times:2[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.iccas.ac.cn/handle/121111/66458
Collection	中国科学院化学研究所
Corresponding Author	Li, Hua-yi
Affiliation	Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Joint Lab Polymer Sci & Mat, Beijing 100190, Peoples R China
Recommended Citation GB/T 7714	Li, Hua-yi,Duan, Bao-gen,Hu, You-liang. 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[J]. CHINESE JOURNAL OF POLYMER SCIENCE,2009,27(5):711-717.
APA	Li, Hua-yi,Duan, Bao-gen,&Hu, You-liang.(2009).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.CHINESE JOURNAL OF POLYMER SCIENCE,27(5),711-717.
MLA	Li, Hua-yi,et al."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".CHINESE JOURNAL OF POLYMER SCIENCE 27.5(2009):711-717.

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