Structural and computational characterization of Fe–M bonds (M = Ru or Os): From heterobinuclear compounds to oligonuclear iron clusters

Structural survey of the compounds in Cambridge Structural Database was carried out to investigate the Fe–M bonds (where M is either Ru or Os). Compounds ranging from heterobinuclear complexes to heterohexanuclear compounds were included in the survey. The osmium atom has clearly less tendency to participate than ruthenium in the clusters. No compound was found, where all of the three metals were included in the structure. In general, the Fe–M distance seems to get longer, when the number of the participating atoms increases. A computational study carried out at the b3lyp/cep-121 level of theory indicated that metal–metal bonding is dependent on the metal species involved.

Classification made for heteronuclear compounds with a Fe–M (M = Ru, Os) revealed that bonding to ruthenium is favoured over osmium.Figure optionsDownload as PowerPoint slide