Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study

Journal of Chemical Physics

Volumn 141, Issue 4, 2014, Pages

  Uzunova, Ellie L ^a   Mikosch, Hans ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYLATION; CHARGE TRANSFER; CHEMICAL ACTIVATION; DISSOCIATION; ELECTRON TRANSITIONS; EXCITED STATES; HYDROGEN; IRON; ISOMERS; LIGANDS; MOLECULES; SULFUR;

B3LYP DENSITY FUNCTIONAL; DENSITY-FUNCTIONAL STUDY; HEXACARBONYL COMPLEX; HIGH-ELECTRON-DENSITY; LIGAND-TO-METAL CHARGE TRANSFERS; METAL-TO-LIGAND CHARGE TRANSFER; SINGLET AND TRIPLET STATE; VISIBLE LIGHT REGION;

SULFUR COMPOUNDS;

EID: 84905648242     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4890650     Document Type: Article

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115. See supplementary material at http://dx.doi.org/10.1063/1.4890650 for a full list of calculated electronic states for the Fe2S2 clusters and their isomers, relative energies, calculated by B3LYP and single point coupled cluster calculations using CCSD(T) and BD(T) presented in Table IIS and the alpha-beta natural populations in Table IIIS. Molecular orbitals of the diiron persulfide hexacarbonyl and the diiron disulfide hexacarbonyl are shown as Figures 1S and 2S. The geometries of the reaction intermediates for water dissociation via the triplet and singlet paths are summarized in Figure 3S.