CCHF Research | Mechanistic and Theoretical Studies

Led by Jamal Musaev

One of the central thrusts of this multi-faceted research project is to build up the mechanistic understanding of C-H functionalization in an aim to develop:

- Next-generation, selective, and more efficient catalysts including earth-abundant transition metals.

- Predictive models for determining site selectivity in complex target synthesis.

Predictive models for C–H modification are challenged and refined in the context of the late-stage C-H functionalization, novel disconnections in complex target synthesis, and design of new approaches for novel materials preparation and drug discovery.Thus, fundamental (computational and mechanistic) studies are the cornerstone of the proposed multi-faceted research project and designed to guide and impact selective C-H functionalization strategies through new and more efficient catalyst design and direct elucidation of both the successes and limiting factors of current C-H functionalization methodologies in preparation of novel materials, natural products, fine chemistry and effective drugs.

In order to gain a comprehensive mechanistic understanding of the factors that control chemo-, regio-, and stereoselectivity in C–H functionalization, during the reporting period, investigators have launched several cutting-edge collaborative (experimental and theoretical) projects. These multi-disciplinary research efforts offer the most compelling and most needed fundament knowledge for the design of new and more efficient catalysts for the C-H bond functionalization to improve the application of this revolutionary synthetic strategy for materials preparation, as well as natural product, fine chemistry and effective drug synthesis.

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