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

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.