3 years ago

Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst

Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst
James D. Blakemore, Samantha I. Johnson, Harry B. Gray, William A. Goddard
A [Cp*Rh] hydride and its tautomeric [(Cp*H)Rh] complex are competent for hydrogen evolution. Here, theory elucidates the available pathways for H2 evolution by providing atomistic and energetic details. Depending on the strength of the acid, the more traditional metal−hydride intermediate may be the preferred active intermediate. Tautomerization increases the complexity of the landscape for this reaction, as multiple mechanisms can be operative.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01698

DOI: 10.1021/acs.inorgchem.7b01698

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