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J Am Chem Soc. 2019 Feb 13;141(6):2421-2434. doi: 10.1021/jacs.8b11429. Epub 2019 Jan 30.

Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes.

Journal of the American Chemical Society

Hao-Ching Chang, Bhaskar Mondal, Huayi Fang, Frank Neese, Eckhard Bill, Shengfa Ye

Affiliations

  1. Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1 , D-45470 Mülheim an der Ruhr , Germany.
  2. Max-Planck-Institut für Chemische Energiekonversion , Stiftstr. 34-36 , D-45470 Mülheim an der Ruhr , Germany.

PMID: 30620571 PMCID: PMC6728100 DOI: 10.1021/jacs.8b11429

Abstract

Iron(V)-nitrido and -oxo complexes have been proposed as key intermediates in a diverse array of chemical transformations. Herein we present a detailed electronic-structure analysis of [Fe

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