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

preprint
submitted on 22.08.2018 and posted on 22.08.2018 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.

History

Email Address of Submitting Author

kvogiatz@utk.edu

Institution

University of Tennessee

Country

United States

ORCID For Submitting Author

0000-0002-7439-3850

Declaration of Conflict of Interest

No conflict of interest

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in Physical Chemistry Chemical Physics

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