Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 45(20), p. 28786-28795, 2018
DOI: 10.1039/c8cp05372c
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Ligand field effects on the ground and excited states of reactive FeO2+ species
Journal article published in 2018 by
Justin K. Kirkland,
Shahriar N. Khan,
Bryan Casale,
Evangelos Miliordos 
,
Konstantinos D. Vogiatzis
,
Konstantinos D. Vogiatzis
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Abstract
Multiconfigurational quantum chemical calculations on bare and representative ligated iron oxide dicationic species suggest that weak ligand fields promote more reactive channels, whereas strong ligand fields stabilize the less reactive iron-oxo structure.