Theoretical study on the mechanism of water oxidation catalyzed by a mononuclear copper complex: important roles of a redox non-innocent ligand and HPO<sub>4</sub><sup>2−</sup>anion
Ying‐Ying Li, Xiaoyan Wang, Hui-Ji Li, Jiayi Chen, Yao-Hua Kou, Xiao Li, Yaping Wang
Abstract
DFT calculations suggest the redox non-innocent role of the ligand and proton-accepting role of HPO 4 2− are beneficial for the water oxidation catalyzed by a mononuclear copper complex.
Topics & Concepts
RedoxChemistryLigand (biochemistry)CatalysisCopperIonMechanism (biology)Inorganic chemistryPhotochemistryOrganic chemistryBiochemistryReceptorEpistemologyPhilosophyPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsElectrochemical Analysis and Applications