This article is cited in 4 papers

Communications

Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp₂ZrMe(Cl)–methylalumoxane

D. N. Islamov, T. V. Tyumkina, L. V. Parfenova

Institute of Petrochemistry and Catalysis, Ufa Federal Research Centre of the Russian Academy of Sciences, Ufa, Russian Federation

Abstract: Quantum chemical modeling of the mechanism of asymmetric induction in the course of alkene (propene, hex-1-ene) coordination with Cp₂ZrMe(Cl)–methyl-alumoxane stereoisomeric complexes, which could act as catalytically active centers of the alkene oligomerization and polymerization, was carried out. A significant influence of the relative configuration of the chiral centers at the Al atoms of the activator on the parameters of the alkene insertion into Zr–C bond of the complexes was shown.

Keywords: Ziegler–Natta catalysis, methylalumoxane, alkene oligomerization, stereoselectivity, DFT calculations.

Language: English

DOI: 10.1016/j.mencom.2023.09.022

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