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Prediction of High-Valent Iron K-edge Absorption Spectra by Time-Dependent Density Functional Theory

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 a...

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Main Authors: Chandrasekaran, P., Stieber, S. Chantal E., Collins, Terrence J., Que, Lawrence, Neese, Frank, DeBeer, Serena
Formato: Artigo
Idioma:Inglês
Publicado: 2011
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3242413/
https://ncbi.nlm.nih.gov/pubmed/21956429
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c1dt11331c
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