ArticleInorganic chemistry2013
Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins.
Article in Inorganic chemistry, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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29 citing papers in PubMed.
- General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers.The journal of physical chemistry. A · 2025Article
- Probing the Local Environment in Potassium Salts and Potassium-Promoted Catalysts by Potassium Valence-to-Core X-ray Emission Spectroscopy.Inorganic chemistry · 2024Article
- X-ray absorption and emission spectroscopy of NDalton transactions (Cambridge, England : 2003) · 2024Article
- Monitoring Redox Processes in Lithium-Ion Batteries by Laboratory-Scale Operando X-ray Emission Spectroscopy.ACS applied materials & interfaces · 2024Article
- Resonant Excitation Unlocks Chemical Selectivity of Platinum Lβ Valence-to-Core X-ray Emission Spectra.Inorganic chemistry · 2023Article
- The role of basicity in selective C-H bond activation by transition metal-oxidos.Dalton transactions (Cambridge, England : 2003) · 2023Review
- Determination of the iron(IV) local spin states of the Q intermediate of soluble methane monooxygenase by Kβ X-ray emission spectroscopy.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2022Article
- Combining Valence-to-Core X-ray Emission and Cu K-edge X-ray Absorption Spectroscopies to Experimentally Assess Oxidation State in Organometallic Cu(I)/(II)/(III) Complexes.Journal of the American Chemical Society · 2022Article
- Structural Elucidation, Aggregation, and Dynamic Behaviour ofEuropean journal of inorganic chemistry · 2021Article
- CaMnAngewandte Chemie (International ed. in English) · 2021Article
- Phosphorus Kβ X-ray emission spectroscopy detects non-covalent interactions of phosphate biomoleculesChemical science · 2021Article
- Quantification of Ni-N-O Bond Angles and NO Activation by X-ray Emission Spectroscopy.Inorganic chemistry · 2021Article
- Kβ X-ray Emission Spectroscopy as a Probe of Cu(I) Sites: Application to the Cu(I) Site in Preprocessed Galactose Oxidase.Inorganic chemistry · 2020Article
- Ruthenium 4d-to-2p X-ray Emission Spectroscopy: A Simultaneous Probe of the Metal and the Bound Ligands.Inorganic chemistry · 2020Article
- Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex.Inorganic chemistry · 2019Article
- Valence-to-Core X-ray Emission Spectroscopy as a Probe of O-O Bond Activation in CuAngewandte Chemie (International ed. in English) · 2019Article
- Two-Color Valence-to-Core X-ray Emission Spectroscopy Tracks Cofactor Protonation State in a Class I Ribonucleotide Reductase.Angewandte Chemie (International ed. in English) · 2018Article
- Perspective: Opportunities for ultrafast science at SwissFEL.Structural dynamics (Melville, N.Y.) · 2017Article
- Cobalt Kβ valence-to-core X-ray emission spectroscopy: a study of low-spin octahedral cobalt(iii) complexes.Dalton transactions (Cambridge, England : 2003) · 2016Article
- Experimental and theoretical correlations between vanadium K-edge X-ray absorption and Kβ emission spectra.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2016Article
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17 authors.
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Abstract
The protonation state of oxo bridges in nature is of profound importance for a variety of enzymes, including the Mn4CaO5 cluster of photosystem II and the Mn2O2 cluster in Mn catalase. A set of dinuclear bis-μ-oxo-bridged Mn(IV) complexes in different protonation states was studied by Kβ emission spectroscopy to form the foundation for unraveling the protonation states in the native complex. The valence-to-core regions (valence-to-core XES) of the spectra show significant changes in intensity and peak position upon protonation. DFT calculations were performed to simulate the valence-to-core XES spectra and to assign the spectral features to specific transitions. The Kβ(2,5) peaks arise primarily from the ligand 2p to Mn 1s transitions, with a characteristic low energy shoulder appearing upon oxo-bridge protonation. The satellite Kβ" peak provides a more direct signature of the protonation state change, since the transitions originating from the 2s orbitals of protonated and unprotonated μ-oxo bridges dominate this spectral region. The energies of the Kβ" features differ by ~3 eV and thus are well resolved in the experimental spectra. Additionally, our work explores the chemical resolution limits of the method, namely, whether a mixed (μ-O)(μ-OH2) motif can be distinguished from a symmetric (μ-OH)2 one. The results reported here highlight the sensitivity of Kβ valence-to-core XES to single protonation state changes of bridging ligands, and form the basis for further studies of oxo-bridged polymetallic complexes and metalloenzyme active sites. In a complementary paper, the results from X-ray absorption spectroscopy of the same Mn(IV) dimer series are discussed.
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