Electronic-Structure Controls on EPR Signatures of Ru-based Artificial Photosynthesis Catalysts
POSTER
Abstract
Ruthenium water-oxidation catalysts (WOCs) are key models for artificial photosynthesis, yet the connection between their electronic structure and electron paramagnetic resonance (EPR) observables remains incomplete. We report an integrated experimental–computational study of Ru based catalyst intermediates formed by chemical or electrochemical oxidation across several ligand scaffolds. Bruker EPR resolves g-tensor features and hyperfine structure. To interpret spectra, we perform state-averaged CASSCF with NEVPT2 spin–orbit corrections in ORCA and PySCF. The calculations reproduce experimental g-values within expected uncertainties and map orbital characters that control anisotropy.
Publication: 1. Tuncer H, Pokhilko P, Pushkar Y. g-Tensor Anisotropy in Ru(V) Water-Oxidation Catalysts: Electronic-Structure Insights. (manuscript)
Presenters
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Hasan Tuncer
- Purdue University