Reactivity of [Rh(β-diketonato)(cod)] complexes: A DFT approach

► Reactivity from electrochemical oxidation of [Rh(β-diketonato)(cod)]. ► Reactivity from the reaction [Rh(β-diketonato)(cod)] + 1,10-phenanthroline. ► DFT energies and charges predict substitution rate constants. ► DFT energies and charges predict electrochemical oxidation potential.