A DFT mechanistic study has been performed to unveil the nature of preference of transfer hydrogenation of ketones and dihydrogen release catalyzed by single-site cyclometallated ruthenium complexes under different pH environments.
Summary of main observation and conclusion
The mechanism for the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst has been theoretically investigated. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the catalytic activity. The hydrogen release from the iridium center is the rate‐determining step, with an energy barrier of 22.5 kcal/mol. The electronic structure analysis suggests electron‐donating substituents could decrease the energy barrier.
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