ArticleInorganica chimica acta2010
Density Functional Theory Calculations on Fe-O and O-O Cleavage of Ferric Hydroperoxide Species: Role of axial ligand and spin state.
Article in Inorganica chimica acta, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.Journal of the American Chemical Society · 2023Article
- Mono- and binuclear non-heme iron chemistry from a theoretical perspective.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2016Review
- Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.Dalton transactions (Cambridge, England : 2003) · 2014Article
- Fe-O versus O-O bond cleavage in reactive iron peroxide intermediates of superoxide reductase.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2013Article
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2 authors.
Funding
Abstract
Density Functional Theory (DFT) calculations are performed on thiolate bound hydroperoxide complexes. O-O and Fe-O cleavage reaction coordinates, relevant to the active sites of Cytocrome P450 and Superoxide Reductase enzymes, were investigated for both high and low spin states and for cis and trans orientations of the thiolate ligand with respect to the hydroperoxide ligand. The results indicate that the presence of a thiolate ligand produces significant elongation of the Fe-O bond and reduction of Fe-O vibrational frequency. While the fate of the O-O cleavage reaction is not significantly altered, the presence of a thiolate induces a heterolytic Fe-O cleavage irrespective of the spin state and orientation which is very different from results obtained with a trans ammine ligand.
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