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Updated: May 31, 2025

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture
Published on: May 13, 2018
Using Classifiers To Predict Catalyst Design for Polyketone Microstructure
Yin-Pok Wong1, Hyuk-Joon Jung1, Shiyun Lin1
1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, United States.
Abstract:
We applied a classifier method to predict palladium catalysts for the formation of nonalternating polyketones via the copolymerization of CO and ethylene; current examples are limited to using phosphine sulfonate and diphosphazane monoxide supporting ligands. With the reported workflow, we discovered two new classes of palladium complexes capable of achieving the synthesis of nonalternating polyketones with a lower CO content than those made by known palladium catalysts. Our results show that we doubled the number of classes of palladium compounds that can catalyze the formation of this type of polymer. We envision that this methodology can be applied to accelerate catalyst discovery when selectivity is an important outcome.
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