ICCAS OpenIR
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
2002-12-16
Source PublicationMACROMOLECULAR THEORY AND SIMULATIONS
ISSN1022-1344
Volume11Issue:9Pages:1006-1012
AbstractA 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.
KeywordEthylene Oligomerization Late Transition Metal Complex Molecular Mechanics Molecular Dynamics Qeq Charge
Indexed BySCI
Language英语
WOS IDWOS:000180496100009
PublisherWILEY-V C H VERLAG GMBH
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78372
Collection中国科学院化学研究所
Corresponding AuthorSun, WH
Affiliation1.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
Recommended Citation
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.
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