Bonding and electronic structure of Cp*2Ru2(B8H14), a metallaborane analogue of dinuclear pentalene complexes

DFT calculations were carried out on compound Cp*2Ru2(B8H14) that suggests a strong link with the pentalene complex Cp*2Fe2(C8H6). Both compounds exhibit similar bonding modes and qualitatively related electronic structures. There are however, differences which are related to the weaker B–B bond in the B8H14 ligand as compared to the C–C bond in the pentalene ligand.

Graphical abstractThe electronic structure of the metallaborane compound Cp*2Ru2(B8H14) is found to be strongly related to that of the Cp*2Fe2(C8H6) pentalene complex.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Cp*2Ru2(B8H14) is the metallaborane analogue of the pentalene complex Cp*2Fe2(C8H6). ► The count of 34 electrons is particularly favourable for such a molecular structure. ► Changing the electron count in the Cp*2M2(B8H14) series affects primarily B–B bonding.