The influence of the phosphine/diphosphine ligand nature on the structure and reactivity of exo-nido- and closo-ruthenacarboranes: A quantum chemical study

• Structural and energy parameters of ruthenacarborane clusters.
• Stability of exo-nido- and isomeric closo-ruthenacarboranes.
• Influence of the diphosphine ligand nature on properties of ruthenacarboranes.

Quantum chemical calculations were carried out for exo-nido- and closo-ruthenacarborane clusters containing phosphine and diphosphine ligands. The calculated energies and geometric parameters of the complexes show that closo-ruthenacarboranes with seven- or eight-membered ω-diphosphaalkyl-substituted ruthenacycles are the most stable compounds in the studied series. The results explain the effect of the nature of the diphosphine ligand on the reactivity and catalytic activity of the ruthenacarboranes in ATRP processes.

Quantum chemical calculations were carried out for exo-nido- and closo-ruthenacarborane clusters containing phosphine and diphosphine ligands. The stability of the corresponding ruthenacarboranes as a function of the nature of the chelate diphosphine ligand was analyzed. The results of calculations show that compounds containing seven- or eight-membered ω-diphosphaalkyl ruthenacycles are most stable.Figure optionsDownload as PowerPoint slide