Catalytic Carbonylatiion of Alkanes

The project involves the development of reaction routes for the photolytic carbonylation or carboxylation of alkanes at fluorinated heterobimetallic complexes with a special focus on the reactivity of methane. The metal centers will act in a concerted fashion to achieve the C-H activation and carbonylation/carboxylation steps. The reactivity of the compounds will highly depend on the distance between the metal centers as a crucial descriptor. The presence of fluorinated ligands will enable a solubility of the catalyst in fluorinated solvents as well as in supercritical CO2. The character of the interaction of the fluorinated ligands with the solvents and their impact on reactivity will be investigated experimentally and by DFT studies. The computational studies will make use of advanced solvent models for fluorinated solvents (and possibly for scCO2) such as 3D-RISM-SCF, developed by the Kaupp group within CRC1349.