In the past decade, photocatalytic reactions have been rejuvenilized that can engender excited state and radical intermediates. The generated photoactivated intermediates can yield otherwise challenging chemical transformations such as symmetry forbidden cycloadditions and radical reactions.  We explore the mechanistic details of the photochemical reactions combining the ground state and the excited state electronic structure methods.  Especially, we are interested in the photophysical steps of the catalysis that can lead stereo/regio-divergent outcomes.

We unveil the detailed mechanistic pathways of the catalytic transformations aided by organometallic complexes. Specifically, we are interested in Cp*Rh/Ir catalyzed allylic C-H activation reactions. Specific questions of interest include, but not limited to, the origin of regio and stereoselectivities of the reactions, the role of external oxidants and electrodes, and the cause of differential reactivities of the two isolobal transition metal elements.