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Theoretical Study on the Factors Controlling the Accessibility of Cationic Metal Centers in Zirconocene Polymerization Catalysts

✍ Scribed by Linnolahti, Mikko; Pakkanen, Tapani A.

Book ID: 126124422
Publisher: American Chemical Society
Year: 2000
Tongue: English
Weight: 189 KB
Volume: 33
Category: Article
ISSN: 0024-9297
DOI: 10.1021/ma0009101

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## Abstract The thermodynamics of the reaction of an ethylene molecule with the Cp~2~TiCH~3~Cl/Al(CH~3~)~2~Cl system (Cp = η~5~‐C~5~H~5~), as a model for olefin polymerization with homogeneous Ziegler‐Natta catalysts, was investigated via quantum mechanical DFT calculations. The comparison of the c