Mehmed Z. Ertem

TL;DR: This rare observation of divergent, condition-dependent mechanisms for oxidation of a single substrate provides a valuable foundation for understanding Cu(II)-mediated C-H oxidation reactions.

TL;DR: Theoretical modeling at density functional and multireference second-order perturbation theory levels provides a microscopic mechanism for key steps in intermediate formation and oxygen evolution that are consistent with experimental kinetic data and also oxygen labeling experiments, monitored via mass spectrometry (MS), that unambiguously establish that oxygen-oxygen bond formation proceeds intramolecularly.

TL;DR: Density functional theory calculations provide a complete description of the water oxidation catalytic cycle of 4H(+), manifesting the key functional role of the dangling carboxylate in lowering the activation free energies that lead to O-O bond formation.

TL;DR: Detailed electrochemical and computational studies here confirm the positive influence of the [(MeO)2Ph]2bpy ligand framework on electrocatalytic CO2 reduction and its dependence upon the concentration and pKa of the external Brønsted acid proton source (water, methanol, trifluoroethanol, and phenol) that is required for this class of manganese catalyst.

TL;DR: In this paper, historical developments in molecular water oxidation catalysis, emphasizing studies of ruthenium complexes that have taught us how to design optimal catalysts, have been presented.