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Citation: Liu Yue, Liu Jia-Wen, Yang Xiao-Zhen. Cationic Reaction Mechanism for Ethylene Polymerization of New Nickel Catalysts[J]. Acta Physico-Chimica Sinica, ;2002, 18(12): 1068-1070. doi: 10.3866/PKU.WHXB20021203 shu

Cationic Reaction Mechanism for Ethylene Polymerization of New Nickel Catalysts

1.
Department of Chemistry, Harbin Normal University, Harbin 150080;Polymer Physics Laboratory, Institute of Chemistry, Chinese Academy of Sciences, Beijing　100080

Received Date: 18 April 2002
Available Online: 15 December 2002

Transition metal catalyst based on nickel containing coordinated N and O atoms is a new type of polyolefin catalyst. We modeled a Ni 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 showed 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 β- a stic hydrogen bond is formed between Ni and Cβ－H7 so as to assist the regeneracy of a new vacant site and to realize the chain propagation.
- Nickel catalysts;Ethylene polymerization;Density functional method (DFT)
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