Catalysis: Relating Structure and Reactivity

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This proposal seeks to develop a generally applicable process to invent catalysts capable of performing chemical transformations not currently possible, or at least not possible using mild and general protocols. Specifically, cross-coupling catalysts are being designed for widespread applications that would propel the development of new chemical entities available to advance the health-, life-, and materials-science fields upon which our society depends. This objective will be achieved by intensifying our understanding of the fundamental physical properties (e.g., electronics and sterics) at the metal centre of an organometallic catalyst so as to be able to predict how it will alter reactivity in a broad selection of chemical transformations. This will involve combining a variety of different types of tools to bear on this problem including computation, rate studies, NMR spectroscopy, cyclic voltametry, and X-ray absorption spectroscopy using synchrotron radiation. This multi-pronged approach to catalyst design can be applied to a much wider array of catalytic processes outside of the cross-coupling family of transformations.