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A trans-1,2 End-On Disulfide-Bridged Iron–Tetracarbene Dimer and Its Electronic Structure

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Krahe,  Oliver
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Bill,  Eckhard
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Meyer, S., Krahe, O., Kupper, C., Klawitter, I., Demeshko, S., Bill, E., et al. (2015). A trans-1,2 End-On Disulfide-Bridged Iron–Tetracarbene Dimer and Its Electronic Structure. Inorganic Chemistry, 54(20), 9770-9776. doi:10.1021/acs.inorgchem.5b01446.


Cite as: https://hdl.handle.net/21.11116/0000-0007-7E1A-0
Abstract
A disulfide-bridged diiron complex with [Fe–S–S–Fe] core, which represents an isomer of the common biological [2Fe–2S] ferredoxin-type clusters, was synthesized using strongly σ-donating macrocyclic tetracarbene capping ligands. Though the complex is quite labile in solution, single crystals were obtained, and the structure was elucidated by X-ray diffraction. The electron-rich iron–sulfur core is found to show rather unusual magnetic and electronic properties. Experimental data and density functional theory studies indicate extremely strong antiferromagnetic coupling (−J > 800 cm–1) between two low-spin iron(III) ions via the S22– bridge, and the intense near-IR absorption characteristic for the [Fe–S–S–Fe] core was assigned to a S → Fe ligand-to-metal charge transfer transition.