Computational Studies on Ruthenium-Catalyzed Site-Selective C–H Activation

Over the past decades, the direct modification of C–H bonds without prefunctionalization has emerged as a powerful strategy for constructing C–C and C–Het bonds, with broad applications in crop protection, pharmaceutical chemistry, and material sciences. Ruthenium catalysis and photo-ruthenium-catalysis have proven particularly effective for the selective functionalization of specific inert C–H bonds. Beyond developing mild reaction conditions to achieve these transformations, a deep understanding of the underlying reaction mechanism is crucial for further advancements. Such insights enable chemists to modify reactions, thereby improving yield and selectivity. Additionally, computational chemistry plays a vital role in interpreting and rationalizing experimental data, facilitating the design of new ligands and molecules with tunable properties. This thesis explores novel synthetic strategies for ruthenium-catalyzed site-selective C–H functionalizations, with a particular emphasis on the mechanistic studies to elucidate the reactivity and selectivity.