Catalytic Water Oxidation by Ruthenium Complexes with Pyridine Alkoxide Ligands

作者：Song, Dan; Chen, Jing; Wang, Rui; Guo, Zhenguo^*; Xie, Jianhui^*; Liu, Yingying^*

来源：European Journal of Inorganic Chemistry, 2023.

DOI：10.1002/ejic.202300536

• alkoxide ligands
• density functional calculations
• ruthenium
• seven coordination
• water oxidation

Ligand design is crucial for the design of robust and efficient molecular water oxidation catalysts (WOCs) based on metal complexes. Herein we report the water oxidation studies of a series of Ru WOCs bearing bipyridine dialkoxide ligands with different substituents. Combined with density functional theory (DFT) calculations, the proposed water oxidation mechanism is bimolecular coupling (I2M) of two seven-coordinate (CN7) Ru=O species. The use of bulky phenyl groups on the planar alkoxide ligand helps to stabilize the high oxidation CN7 intermediates, without loss of ligand flexibility. This strategy may be useful for the design of other active WOCs. @@@ The use of bulky phenyl groups on the planar alkoxide ligand in the design of Ru water oxidation catalysts helps to stabilize the high oxidation seven-coordinate Ru-oxo intermediates, without loss of ligand flexibility.image

• 单位
  中国科学院