Temperature dependence of the activity of a late transition metal catalyst by molecular modeling

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	Temperature dependence of the activity of a late transition metal catalyst by molecular modeling
	Guo, DW ; Han, LQ ; Zhang, TZ ; Sun, WH ; Li, T ; Yang, XZ
刊名	MACROMOLECULAR THEORY AND SIMULATIONS
	2002-12-16
卷号	11 期号:9 页码:1006-1012
关键词	Ethylene Oligomerization Late Transition Metal Complex Molecular Mechanics Molecular Dynamics Qeq Charge
ISSN号	1022-1344
英文摘要	A combination of molecular mechanics and the charge equilibration method was applied and further developed to predicting the catalyst activity of a metal complex. A late transition metal catalyst, {di-mu-bromotetra [N,N'-bis (3,5-dimethylanil)-4-methyl-2,6-bis(imino)phenoxy]nickel} bromide (MOL) was dealt with. A modified molecular force field from universal force field was set and validated for this system. Simulations predict that the activity of MOL varies little with temperature. Simulation results were in good agreement with experimental results for ethylene oligomerization with MOL.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000180496100009
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/78371]
专题	中国科学院化学研究所
通讯作者	Sun, WH
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Engn Plast, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Guo, DW,Han, LQ,Zhang, TZ,et al. Temperature dependence of the activity of a late transition metal catalyst by molecular modeling[J]. MACROMOLECULAR THEORY AND SIMULATIONS,2002,11(9):1006-1012.
APA	Guo, DW,Han, LQ,Zhang, TZ,Sun, WH,Li, T,&Yang, XZ.(2002).Temperature dependence of the activity of a late transition metal catalyst by molecular modeling.MACROMOLECULAR THEORY AND SIMULATIONS,11(9),1006-1012.
MLA	Guo, DW,et al."Temperature dependence of the activity of a late transition metal catalyst by molecular modeling".MACROMOLECULAR THEORY AND SIMULATIONS 11.9(2002):1006-1012.