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Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

submitted on 21.07.2019, 15:15 and posted on 22.07.2019, 17:19 by Filip Vlahovic, Maja Gruden, Stepan Stepanović, Marcel Swart
We report here a computational study on a series of FeII, FeIIIand FeIVhydroxo/oxo-iron complexes with a broad palette of ligands. We are interested in assessing the robustness of widely used density functionals for their prediction and description of structures and spin states for the examined oxoiron complexes. We have used a variety of density functional approximations (S12g, LDA, BP86-D3, OPBE, SSB-D, B3LYP-D3, S12h and MVS), in all cases including solvation and relativistic effects explicitly. One of the main observations of this detailed study is the excellent performance of S12g for both accurate structures and spin state splittings. Moreover, our results show that in general all density functionals can be used as a reliable computational tool for reproducing and predicting geometries, determining the oxidation state of iron, and most are able as well to providing good descriptions of spin state energetics.


MINECO CTQ2014-59212-P, CTQ2015-70851-ERC, and CTQ2017-87392-P

DIUE of the Generalitat de Catalunya, 2014SGR1202

European Fund for Regional Development (FEDER, UNGI10-4E-801)

ECOSTBio, COST Action CM1305, Short-Term Scientific Mission (COST-STSM-CM1305-34080)

Serbian Ministry of Education and Science (Grant No. 172035)


Email Address of Submitting Author





ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest


Read the published paper

in International Journal of Quantum Chemistry