Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies

Potential energy surface (PES) for the hydrogenation reaction of C2H4 on a model of a single site Ir catalyst embedded in a zeolite with and without a CO ligand present in kcal/mol. The predicted results for the PES, ligand bond dissociation energies, and vibrational frequencies are in good agreement with the experimental observations.101