ArticleInorganic chemistry2010
Mössbauer, electron paramagnetic resonance, and density functional theory studies of synthetic S = 1/2 Fe(III)-O-Fe(IV)═O complexes. Superexchange-mediated spin transition at the Fe(IV)═O site.
Article in Inorganic chemistry, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed, 26 citations in OpenAlex.
- Direct oxidative carbonylation of methane to acetic acid via high-valent iron-oxo mediated water activation.Nature communications · 2026Article
- Redox-Switchable Single-Atom Catalyst Enables Efficient Aqueous Hydroxymethylfurfural Oxidation.ACS catalysis · 2025Article
- Bioinspired Di-Fe Complexes: Correlating Structure and Proton Transfer over Four Oxidation States.Journal of the American Chemical Society · 2022Article
- Iron Complexes of a Proton-Responsive SCS Pincer Ligand with a Sensitive Electronic Structure.Inorganic chemistry · 2022Article
- Nuclear Resonance Vibrational Spectroscopic Definition of the Fe(IV)Journal of the American Chemical Society · 2021Article
- Deciphering the origin of million-fold reactivity observed for the open core diiron [HO-FeChemical science · 2020Article
- Dioxygen Activation by Nonheme Diiron Enzymes: Diverse Dioxygen Adducts, High-Valent Intermediates, and Related Model Complexes.Chemical reviews · 2018Review
- Toward the synthesis of more reactive S = 2 non-heme oxoiron(IV) complexes.Accounts of chemical research · 2015Article
- Spectroscopic and theoretical investigation of a complex with an [O═Fe(IV)-O-Fe(IV)═O] core related to methane monooxygenase intermediate Q.Journal of the American Chemical Society · 2014Article
- On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory.Journal of chemical theory and computation · 2013Article
- Triptycene-based Bis(benzimidazole) Carboxylate-Bridged Biomimetic Diiron(II) Complexes.European journal of inorganic chemistry · 2013Article
- Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavage.Inorganic chemistry · 2013Article
- Protonation of a peroxodiiron(III) complex and conversion to a diiron(III/IV) intermediate: implications for proton-assisted O-O bond cleavage in nonheme diiron enzymes.Inorganic chemistry · 2012Article
- 1H-ENDOR evidence for a hydrogen-bonding interaction that modulates the reactivity of a nonheme Fe(IV)═O unit.Inorganic chemistry · 2012Article
- Substrate-triggered activation of a synthetic [Fe2(μ-O)2] diamond core for C-H bond cleavage.Journal of the American Chemical Society · 2011Article
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6 authors at 2 institutions in 1 country.
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Abstract
Previously we have characterized two high-valent complexes [LFe(IV)(μ-O)(2)Fe(III)L], 1, and [LFe(IV)(O)(μ-O)(OH) Fe(IV)L], 4. Addition of hydroxide or fluoride to 1 produces two new complexes, 1-OH and 1-F. Electron paramagnetic resonance (EPR) and Mössbauer studies show that both complexes have an S = 1/2 ground state which results from antiferromagnetic coupling of the spins of a high-spin (S(a) = 5/2) Fe(III) and a high-spin (S(b) = 2) Fe(IV) site. 1-OH can also be obtained by a 1-electron reduction of 4, which has been shown to have an Fe(IV)═O site. Radiolytic reduction of 4 at 77 K yields a Mössbauer spectrum identical to that observed for 1-OH, showing that the latter contains an Fe(IV)═O. Interestingly, the Fe(IV)═O moiety has S(b) = 1 in 4 and S(b) = 2 in 1-OH and 1-F. From the temperature dependence of the S = 1/2 signal we have determined the exchange coupling constant J (ℋ = JS(a)·S(b) convention) to be 90 ± 20 cm(-1) for both 1-OH and 1-F. Broken-symmetry density functional theory (DFT) calculations yield J = 135 cm(-1) for 1-OH and J = 104 cm(-1) for 1-F, in good agreement with the experiments. DFT analysis shows that the S(b) = 1 → S(b) = 2 transition of the Fe(IV)═O site upon reduction of the Fe(IV)-OH site to high-spin Fe(III) is driven primarily by the strong antiferromagnetic exchange in the (S(a) = 5/2, S(b) = 2) couple.
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