Studies of C–H activation and functionalization: Combined computational and experimental efforts to elucidate mechanisms, principles, and catalysts

For many years, the development of new methods and catalytic processes for the functionalization of C–H bonds has been among the primary challenges in the field of synthetic chemistry. The selective functionalization of light alkanes offers the possibility of expanded and more efficient use of natural gas, as the functionalization of larger hydrocarbons (e.g., long chain alkanes or arenes) could afford less expensive processes that are more environmentally benign as well as access to entirely new compounds, and the selective C–H functionalization of more complex organic compounds offers strategies for improved routes to prepare high-value fine chemicals.