Accelerating the discovery of multicatalytic cooperativity - Nature

"Cooperative catalysis, in which multiple catalytic units operate synergistically, underpins a variety of synthetically and mechanistically important organic reactions 1-4. Despite its potential utility in new reactivity contexts, approaches to the discovery of cooperative catalysts have been limited, typically relying on serendipity or on prior knowledge of single-catalyst reactivity 1,5. Systematic searches for unanticipated types of catalyst cooperativity must contend with vast combinatorial complexity and are therefore not undertaken 6-10."

"Despite its potential utility in new reactivity contexts, approaches to the discovery of cooperative catalysts have been limited, typically relying on serendipity or on prior knowledge of single-catalyst reactivity 1,5. Systematic searches for unanticipated types of catalyst cooperativity must contend with vast combinatorial complexity and are therefore not undertaken 6-10. Here, we describe a pooling-deconvolution algorithm, inspired by group testing 11, that identifies cooperative catalyst behaviors with low experimental cost while accommodating potential inhibitory effects between catalyst candidates."

Cooperative catalysis involves multiple catalytic units operating synergistically and enables important organic reactions. Discovering cooperative catalysts is challenging due to vast combinatorial complexity and reliance on serendipity or prior single-catalyst knowledge. A pooling-deconvolution algorithm inspired by group testing identifies cooperative catalyst behaviors with low experimental cost while accommodating inhibitory effects between candidates. Validation occurred using simulated cooperativity data and by confirming known organocatalyst cooperativity in an enantioselective oxetane-opening reaction. Application to a Pd-catalyzed decarbonylative cross-coupling reaction revealed several ligand pairs that promote the transformation at substantially lower catalyst loading and temperature than prior single-ligand systems.

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