The 4-phenyl-1,2,3,5-dithiadiazole complex [Fe2(CO)6(PhCN2S2)]: its preparation, crystal structure, and an extended-Hückel molecular-orbital study of the bonding
- 1 January 1989
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 11,p. 2229-2233
- https://doi.org/10.1039/dt9890002229
Abstract
The dithiadiazole (PhCN2S2)2 reacts with [Fe2(CO)9] or [Fe3(CO)12] to give [Fe2(CO)6(PhCN2S2)]. The butterfly structure of this complex is similar to that of other Fe2S2 complexes, with Fe–Fe 2.533(2), S–S 2.930(2), and mean Fe–S 2.225(10)Å. Extended-Hückel molecular-orbital (m.o.) calculations, supported by X-ray structural data, indicate that the unpaired electron (in an antibonding m.o. largely concentrated on the dithiadiazole ligand) is responsible for the very weak S ⋯ S and intermolecular N ⋯ N interactions.Keywords
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