The ability to accurately predict metal-ligand bond energies is critical for various applications of transition metal complexes, including catalyst design.  Unfortunately, different computational methods give widely varying predictions for bond enthalpies, and there is a lack of high quality experimental data for calibration.  Moreover, there are serious questions about the reliability of calculated reaction entropies in solution which translates into uncertainty in free energies.  We report the enthalpies, entropies and free energies for the addition of a range of ligands, with a variety of steric and electronic properties, to (PCP)Ir, (PCP)IrH2 and (PCP)IrHCl complexes (PCP = C6H6-2,6-(CH2PtBu2)2).  The experimental values for these additions were calculated via equilibrium measurements or competition experiments and then compared to computational results.

Determination of metal-ligand bond energies for pincer iridium complexes

245th National Meeting (2013)

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