ICCAS OpenIR
Molecular modeling on the prediction of silolene-bridged indenyl metallocene catalysts for isotactic polypropylene
Guo, DW; Yang, XZ; Yang, L; Li, YF; Liu, TQ; Hong, H; Hu, YL
2000-06-15
Source PublicationJOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
ISSN0887-624X
Volume38Issue:12Pages:2232-2238
AbstractTwo new silolene-bridged metallocenes for isotactic polypropylene, racemic (1,4-butanediyl) silylene-bis (1-eta(5)-2-methyl-indenyl) dichlorozironium and racemic diphenyl silylene-bis (1-eta(5)-2-methyl-indenyl) dichlorozironium, were designed in terms of the mechanism and concept of the activity and selectivity of metallocenes. The predictions on which the designs were based were carried out for four metallocene catalysts through molecular modeling methods such as molecular mechanics and charge equilibrium. In a comparison of the data from three of the catalysts that were successfully synthesized, the predicted orders of the activity and selectivity were consistent. This shows that classical methods such as charge equilibrium are useful in predicting the activity of catalysts. (C) 2000 John Wiley & Sons, Inc.
KeywordMetallocene Silolene Bridge Activity Isotacticity Molecular Mechanics Charge Equilibration Method
Indexed BySCI
Language英语
WOS IDWOS:000087239700011
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:27[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76022
Collection中国科学院化学研究所
Corresponding AuthorYang, XZ
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Polymer Phys Lab, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Engn Plast, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Guo, DW,Yang, XZ,Yang, L,et al. Molecular modeling on the prediction of silolene-bridged indenyl metallocene catalysts for isotactic polypropylene[J]. JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,2000,38(12):2232-2238.
APA Guo, DW.,Yang, XZ.,Yang, L.,Li, YF.,Liu, TQ.,...&Hu, YL.(2000).Molecular modeling on the prediction of silolene-bridged indenyl metallocene catalysts for isotactic polypropylene.JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,38(12),2232-2238.
MLA Guo, DW,et al."Molecular modeling on the prediction of silolene-bridged indenyl metallocene catalysts for isotactic polypropylene".JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY 38.12(2000):2232-2238.
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