Quantum chemical methods have become widely used to characterize the operating mechanisms of catalysis. While these tools provide detailed insight into the atomistic and electronic processes that comprise mechanism, they rely heavily on chemical intuition—what is already known about catalysis—and do not typically uncover unknown reaction pathways. When catalysts fail, the hindering reactions are often not known or understood, leaving open few options other than continued trial-and-error. The reaction discovery tools developed by my group are starting to overcome these obstacles, providing deep insight into reactions that are outside of the scope of chemical intuition, and in turn informing chemical intuition to make better hypotheses. This talk will largely focus on advances in catalysis that emerge from applying our novel methods to challenging problems in homogeneous catalysis, highlighting successful collaborative projects in this area.

Improving catalysts by unearthing the reactions that hinder catalysis

254th National Meeting (2017)

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