Spectroscopic and Theoretical Investigation of Water Binding in a Copper-Calcium Complex.

ABSTRACT: Water oxidation catalysis relies critically on the organization of water molecules near reactive centers. Inspired by the Oxygen Evolving Complex in Photosystem II, we developed a copper-calcium model complex to investigate water coordination effects. We synthesized and characterized a [Cu(L-H)(BF₄)] complex featuring a tetradentate N₃O ligand. Upon the addition of calcium hydroxide, the complex transforms into a stable copper-calcium complex with two coordinated water molecules. Detailed characterization by ultraviolet-visible (UV-vis) spectroscopy, electrospray ionization mass spectrometry (ESI-MS), helium-tagging IR photodissociation spectroscopy, and density functional theory (DFT) calculations revealed the structure and hydrogen-bonding network within the complex

SUBMITTER: de Kler N 

PROVIDER: S-EPMC12337137 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature