Ligand effects on the stability of the insertion products: A DFT study of oxidative addition of NH3 to iridium(I) complex

The study of the substituent effects employing the density functional theory (DFT) has shown us that the oxidative addition of ammonia by an iridium complex to form a hydrido amido complex can be achieved by increasing the electron donating ability of the PCP ligand since the ligand with a better electron donating ability stabilizes the insertion compound relative to the coordination compound.