Diiron propanedithiolate hexacarbonyl

Diiron propanedithiolate hexacarbonyl

Identifiers
CAS Number	70789-83-2
3D model (JSmol)	Interactive image
PubChem CID	139250566
InChI InChI=1S/C3H8S2.6CO.2Fe/c4-2-1-3-5;6*1-2;;/h4-5H,1-3H2;;;;;;;;/p-2 Key: ZHHRDZYBLRXFMT-UHFFFAOYSA-L
SMILES O=[C][Fe]12([C]=O)([C]=O)[S]3CCC[S]1[Fe]23([C]=O)([C]=O)[C]=O
Properties
Chemical formula	C9H6Fe2O6S2
Molar mass	385.83
Appearance	red solid
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Diiron propanedithiolate hexacarbonyl is the organoiron complex with the formula Fe₂(S₂C₃H₆)(CO)₆. It is a red diamagnetic solid.^[1] It adopts a symmetrical structure with six terminal CO ligands.^[2] The complex is a precursor to hydrogenase mimics.^[3]

It is prepared by the reaction of 1,3-propanedithiol with triiron dodecacarbonyl:

2 Fe₃(CO)₁₂ + 3 C₃H₆(SH)₂ → 3 Fe₂(S₂C₃H₆)(CO)₆ + 3 H₂ + 6 CO

In general, the CO ligands can be substituted by cyanide, phosphines, isocyanides, N-heterocyclic carbenes, and other donor ligands. Monosubstitution can be achieved through an in situ generation of the acetonitrile complex.^[4][5]

Upon irradiation of Fe₂(S₂C₃H₆)(CO)₆ with ultraviolet (UV) light, CO-photolysis occurs with the transient formation of the unsaturated species followed by the formation of the solvent adduct.^[6]