CAREER: Iron- and Cobalt-Catalyzed Direct C-H Functionalization

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AbstractIn this project funded by the Chemical Catalysis program of the Chemistry Division, Professor Michael Neidig of the University of Rochester is developing detailed molecular level insight into the active species and mechanisms of catalysis in iron- and cobalt-catalyzed direct C-H functionalizations. While catalysts based on inexpensive, earth abundant metals offer tremendous potential for these transformations, the development of fundamental insight into structure, bonding and mechanism in iron- and cobalt-catalyzed direct C-H functionalization is critical to inspire and facilitate the rational design and development of systems with improved catalytic performance. The project combines multiple inorganic spectroscopies (magnetic circular dichroism, Mossbauer, electron paramagnetic resonance, resonance Raman), density functional theory, synthesis and kinetic and reaction studies to elucidate detailed insight into the active catalyst species and the mechanisms involved in direct C-H functionalization by iron and cobalt catalysts. Reactions being investigated include C(sp2)-H and C(sp3)-H alkylations and arylations as well as C(sp2)-H aminations.The broader impacts of this work include the potential for fundamental insight into active catalyst speciation and mechanism to inspire and facilitate the development of improved catalyst systems based on less toxic, earth abundant metals for applications in alternative energy, pharmaceuticals and materials science. The research provides a training ground for students in physical-inorganic chemistry and catalysis. In addition, an outreach program developed by Professor Neidig provides research opportunities for underrepresented high school students from the Rochester City School District as well as Monroe Community College undergraduates and faculty.