Mechanistic Studies of Catalytic C-X and C-C Bond Functionalizations
This dissertation will discuss the use of computational chemistry to elucidate reaction mechanisms for C-C and C-X bond-forming reactions achieved through photocatalytic, transition-metal catalyzed, or dual/multi-catalytic means. Density functional theory calculations, electronic structure assays, statistical predictive modeling, and applied cheminformatics were utilized to evaluate the thermodynamic feasibility of reaction mechanisms and to isolate the structures of starting materials, reactive intermediates, products, and transition state structures. These calculations were performed in tandem with and in support of our research group's ongoing experimental synthetic methodological development and mechanistic work in the laboratory. The use of DFT calculations as a tool for the evaluation of reaction mechanism and rationalization of chemical selectivity will be discussed in the context of a series of research papers.
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