期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 120, 期 5, 页码 -出版社
WILEY
DOI: 10.1002/qua.26121
关键词
density functional approximations; high-valent metal complexes; inorganic chemistry; spin state energy
类别
资金
- Departament d'Innovacio, Universitats i Empresa, Generalitat de Catalunya [2014SGR1202]
- European Cooperation in Science and Technology [CM1305, COST-STSM-CM1305-34080]
- European Fund for Regional Development [UNGI10-4E-801]
- Ministerio de Economia y Competitividad [CTQ2014-59212-P, CTQ2015-70851-ERC, CTQ2017-87392-P]
- Serbian Ministry of Education and Science [172035]
We report here a computational study on a series of Fe-II, Fe-III, and Fe-IV hydroxo/oxoiron 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-D-3, OPBE, SSB-D, B3LYP-D-3, 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.
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