ArticlePolymers2025
Computational Study of Catalytic Poisoning Mechanisms in Polypropylene Polymerization: The Impact of Dimethylamine and Diethylamine on the Deactivation of Ziegler-Natta Catalysts and Co-Catalysts.
Article in Polymers, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In this study, density functional theory (DFT) was used to analyze the processes that govern the interactions among triethylaluminum (TEAL), the Ziegler-Natta (ZN) catalyst, and the inhibitory compounds dimethylamine (DMA) and diethylamine (DEA) during olefin polymerization. The structural and charge characteristics of these inhibitors were examined through steric maps and DFT calculations. Combined DFT calculations (D3-B3LYP/6-311++G(d,p)) and IR spectroscopic analysis show that the most efficient way to deactivate the ZN catalyst is via the initial formation of the TEAL·DMA complex. This step has a kinetic barrier of only 27 kcal mol
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