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I. Davletbaeva

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Open access Sep 2026

ONIOM Quantum Chemical Examination of 1,3-Butadiene Polymerization Catalyzed by the Methylaluminoxane-Modified Neodymium Ziegler–Natta System

Quantum chemical modeling of the formation of active sites in 1,3-butadiene polymerization in the presence of neodymium Ziegler–Natta catalysts at the ONIOM (PBE0/def2–TZVP//GFN1-xTB) level was performed. The influence of chloride ion content and methylaluminoxane (MAO) used as a modifier on catalyst activity was studi...

A. Masliy, I. G. Akhmetov, I. Davletbaeva et al. · 0 citations

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