A theoretical investigation of the activation of propane by a rhodium catalyst

The activation of propane (R-H) by a metallocene-like complex, leading to a product where new Rh-carbon and Rh-hydrogen bonds are formed (normal and iso structures), was investigated using DFT and Post-HF quantum chemical methods up to the MP4(SDTQ) and CCSD levels, with the PBE functional found suitable for the calculation of structural parameters and thermal quantities.