ICCAS OpenIR
Cationic reaction mechanism for ethylene polymerization of new nickel catalysts
Liu, Y; Liu, JW; Yang, XZ
2002-12-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume18Issue:12Pages:1068-1070
AbstractTransition metal catalyst based on nickel containing coordinated N and 0 atoms is a new type of polyolefin catalyst. We modeled a Ni M catalyst with [NH = CH - CH = CH - O], and studied the reaction mechanism by the model catalyst using density functional method at the B3LYP/LANL2MB level. The results show that at first the cationic complex forms a square-planar structure with a vacant site. An ethylene molecule attacks the vacant site, perpendicularly to the [Ni (N = C - C = C - O)] plane, and then it rotates into the plane for an insertion reaction. After insertion reaction, a beta- agostic hydrogen bond is formed between Ni and C-beta - H-7 so as to assist the regeneracy of a new vacant site and to realize the chain propagation.
KeywordNickel Catalysts Ethylene Polymerization Density Functional Method (Dft)
DOI10.3866/PKU.WHXB20021203
Indexed BySCI
Language英语
WOS IDWOS:000179873300003
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79436
Collection中国科学院化学研究所
Corresponding AuthorLiu, Y
Affiliation1.Harbin Normal Univ, Dept Chem, Harbin 150080, Peoples R China
2.Chinese Acad Sci, Inst Chem, Polymer Phys Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liu, Y,Liu, JW,Yang, XZ. Cationic reaction mechanism for ethylene polymerization of new nickel catalysts[J]. ACTA PHYSICO-CHIMICA SINICA,2002,18(12):1068-1070.
APA Liu, Y,Liu, JW,&Yang, XZ.(2002).Cationic reaction mechanism for ethylene polymerization of new nickel catalysts.ACTA PHYSICO-CHIMICA SINICA,18(12),1068-1070.
MLA Liu, Y,et al."Cationic reaction mechanism for ethylene polymerization of new nickel catalysts".ACTA PHYSICO-CHIMICA SINICA 18.12(2002):1068-1070.
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