Popularized as a synthetic building block by Dietmar Seyferth, Fe2(μ-S2)(CO)6 is commonly used to make mimics of the H-cluster in [FeFe]-hydrogenase.

Studies of the coupling between iron-57 and carbon-13 atoms in carbon-13 NMR spectroscopy indicate rapid intermolecular exchange of carbonyl ligands between clusters.

[8] The Fe2S2 core forms a tetrahedron, though calculations show that the 'butterfly' structure with a broken S–S bond and diradical character is not substantially higher in energy.

Reactivity frequently begins with reductive cleavage of the sulfur–sulfur bond to [Fe2(μ-S)2(CO)2]2-, though syntheses directly from the neutral cluster are also known.

[12] Cyclic alkane thiolates have been used as precursors to active catalysts for electrocatalytic hydrogen evolution, which can be considered a model reaction for the all-iron hydrogenase.

Fe2(μ-S2)(CO)6 absorbs light at 450 nm, corresponding to a metal-to-ligand charge transfer (MLCT) from the Fe-centered HOMO to the S-centered LUMO.

Treating the dianion [Fe2(μ-S)2(CO)2]2- with trifluoroacetic acid produces the dithiol derivative Fe2(μ-SH)2(CO)6, which can then be reacted with ammonium carbonate in paraformaldehyde to form a structural model of the H-cluster.

The cyclic propyl thiolate cluster derived from Fe2(μ-S2)(CO)6 (see above) acts as a precatalyst, and when treated with acid in an electrolysis cell, hydrogen gas is produced.