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FeO_Chemrxiv.pdf (2.44 MB)

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

submitted on 22.08.2018, 18:29 and posted on 22.08.2018, 21:14 by Justin K. Kirkland, Shahriar N. Khan, Bryan Casale, Evangelos Miliordos, Konstantinos Vogiatzis

We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.


Email Address of Submitting Author


University of Tennessee


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest


Read the published paper

in Physical Chemistry Chemical Physics