Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis

Benoît Boucher (1, 2) , Jean-François Halet (1) , Miroslav Kohout (2)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 CPfS - Max-Planck-Institut für Chemische Physik fester Stoffe

The bonding situation for the oblato-nido dimetallaboranes (CpV)2B5H11 and ( Cp ∗ T ) 2 B 5 H 5 + x , where T = Ta, Cr, Mo, W, Re and Cp∗=C5Me5, was analyzed using the corresponding model series with Cp∗ replaced by the cyclopentadienyl C5Me5. The application of different bonding indicators revealed that both through-space and through-bond (via boron atoms of the ring) interactions account for a substantial metal-metal bond

Keywords: Atoms in molecules; Delocalization index; Electron localizability indicator; Metal-metal bond

Domains: Chemical Sciences; Chemical Sciences; Inorganic chemistry

Benoît Boucher, Jean-François Halet, Miroslav Kohout. Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis. Computational and Theoretical Chemistry, 2015, 1068, pp.134-141. ⟨10.1016/j.comptc.2015.06.029⟩. ⟨hal-01174900⟩