DFT study of group 8 catalysts for the hydrophenylation of ethylene: Influence of ancillary ligands and metal identity

► Modification of co-ligand from CO to PMe3 or PF3 yields a lower energy barrier. ► Larger π-acidic ligands may enhance selectivity for substituted olefins. ► Replacing Os with Ru lowers/raises barriers to C-H activation/ethylene insertion. ► Changing Tp to Mp results in a viable catalyst for ligands less donating than PMe3.