Using Classifiers To Predict Catalyst Design for Polyketone Microstructure

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.