ArticleJournal of the American Chemical Society2021
Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers.
Article in Journal of the American Chemical Society, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed.
- Spectroscopic elucidation of an electron-delocalized copper-tyrosine state in heme-copper oxidases reveals its role in proton pumping.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Metal-centered X-ray absorption and emission spectroscopy of iron corroles: implications for ligand non-innocence.Chemical science · 2026Article
- High-Valent Late Transition Metal-Oxo Complexes: Breaking Boundaries at the Oxo Wall and Beyond.Chemical reviews · 2026Review
- High-energy resolution X-ray spectroscopy reveals bonding characteristics of LaCommunications chemistry · 2026Article
- Electronic Structure Contributions to the Reactivity of Mononuclear FeAccounts of chemical research · 2026Article
- Description of the Electronic Structure of Oxyhemoglobin Using Fe L-Edge X-ray Absorption Spectroscopy.Journal of the American Chemical Society · 2025Article
- Experimental electronic structures of the FeProceedings of the National Academy of Sciences of the United States of America · 2025Article
- The role of Tyr34 in proton coupled electron transfer and product inhibition of manganese superoxide dismutase.Nature communications · 2025Article
- Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy.The journal of physical chemistry letters · 2025Article
- Experimental Definition of theJournal of the American Chemical Society · 2024Article
- Experimentally Assessing the Electronic Structure and Spin-State Energetics in MnFe Dimers Using 1s3p Resonant Inelastic X-ray Scattering.Inorganic chemistry · 2024Article
- Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.Nature communications · 2024Article
- The role of Tyr34 in proton-coupled electron transfer of human manganese superoxide dismutase.Research square · 2024Article
- Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.Research square · 2024Article
- Unraveling Metal-Ligand Bonding in an HNO-Evolving {FeNO}Journal of the American Chemical Society · 2023Article
- X-ray Spectroscopic Study of the Electronic Structure of a Trigonal High-Spin Fe(IV)═O Complex Modeling Non-Heme Enzyme Intermediates and Their Reactivity.Journal of the American Chemical Society · 2023Article
- A new satellite of manganese revealed by extended-range high-energy-resolution fluorescence detection.Journal of synchrotron radiation · 2023Article
- Targeting Individual Tautomers in Equilibrium by Resonant Inelastic X-ray Scattering.The journal of physical chemistry letters · 2022Article
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14 authors.
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Abstract
1s2p resonant inelastic X-ray scattering (1s2p RIXS) has proven successful in the determination of the differential orbital covalency (DOC, the amount of metal vs ligand character in each d molecular orbital) of highly covalent centrosymmetric iron environments including heme models and enzymes. However, many reactive intermediates have noncentrosymmetric environments, e.g., the presence of strong metal-oxo bonds, which results in the mixing of metal 4p character into the 3d orbitals. This leads to significant intensity enhancement in the metal K-pre-edge and as shown here, the associated 1s2p RIXS features, which impact their insight into electronic structure. Binuclear oxo bridged high spin Fe(III) complexes are used to determine the effects of 4p mixing on 1s2p RIXS spectra. In addition to developing the analysis of 4p mixing on K-edge XAS and 1s2p RIXS data, this study explains the selective nature of the 4p mixing that also enhances the analysis of L-edge XAS intensity in terms of DOC. These 1s2p RIXS biferric model studies enable new structural insight from related data on peroxo bridged biferric enzyme intermediates. The dimeric nature of the oxo bridged Fe(III) complexes further results in ligand-to-ligand interactions between the Fe(III) sites and angle dependent features just above the pre-edge that reflect the superexchange pathway of the oxo bridge. Finally, we present a methodology that enables DOC to be obtained when L-edge XAS is inaccessible and only 1s2p RIXS experiments can be performed as in many metalloenzyme intermediates in solution.
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