ArticleDalton transactions (Cambridge, England : 2003)2011
Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory.
Article in Dalton transactions (Cambridge, England : 2003), 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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40 citing papers in PubMed.
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- Characterization and reactivity study of non-heme high-valent iron-hydroxo complexes.Chemical science · 2021Article
- Probing a Silent Metal: A Combined X-ray Absorption and Emission Spectroscopic Study of Biologically Relevant Zinc Complexes.Inorganic chemistry · 2020Article
- Ruthenium 4d-to-2p X-ray Emission Spectroscopy: A Simultaneous Probe of the Metal and the Bound Ligands.Inorganic chemistry · 2020Article
- X-ray absorption spectroscopy of archetypal chromium porphyrin and corrole derivatives.RSC advances · 2020Article
- Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl.ACS omega · 2020Article
- High-resolution iron X-ray absorption spectroscopic and computational studies of non-heme diiron peroxo intermediates.Journal of inorganic biochemistry · 2020Article
- Octahedral iron(iv)-tosylimido complexes exhibiting single electron-oxidation reactivity.Chemical science · 2019Article
- Spectroscopic Description of the EInorganic chemistry · 2019Article
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6 authors.
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Abstract
In recent years, a number of high-valent iron intermediates have been identified as reactive species in iron-containing metalloproteins. Inspired by the interest in these highly reactive species, chemists have synthesized Fe(IV) and Fe(V) model complexes with terminal oxo or nitrido groups, as well as a rare example of an Fe(VI)-nitrido species. In all these cases, X-ray absorption spectroscopy has played a key role in the identification and characterization of these species, with both the energy and intensity of the pre-edge features providing spectroscopic signatures for both the oxidation state and the local site geometry. Here we build on a time-dependent DFT methodology for the prediction of Fe K- pre-edge features, previously applied to ferrous and ferric complexes, and extend it to a range of Fe(IV), Fe(V) and Fe(VI) complexes. The contributions of oxidation state, coordination environment and spin state to the spectral features are discussed. These methods are then extended to calculate the spectra of the heme active site of P450 Compound II and the non-heme active site of TauD. The potential for using these methods in a predictive manner is highlighted.
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