The QTAIM Approach to Chemical Bonding in Triruthenium Carbonyl Cluster: [Ru3 (μ-H)(μ3-κ2-Haminox-N,N)(CO)9

Abstract

The bonding in the hydride triruthenium carbonyl cluster [Ru3 (μ-H)(μ3-κ2-Haminox-N,N)(CO)9 is investigated by using the Quantum Theory of Atoms-in-Molecules (QTAIM). Calculated metal–metal and metal–ligand bond critical points (bcp) properties, electron density ρ(b), Laplacian ∇2ρ(b), local energy density H(b), local kinetic (Lagrangian) energy density G(b), local potential energy density V(b) ellipticity ε(b), and bond delocalization indices δ(A, B) are consistent with the relevant transition metal clusters in the literature. The topological data recognizes bond paths (bp) and bond critical points for metal-metal interactions in the core of the hydride triruthenium cluster [Ru(1)-Ru(3) and Ru(2)-Ru(3)]. However, no direct bond path is found for the interaction between the hydride bridged Ru atoms, while a non-negligible delocalization index δ(Ru(1)…Ru(2)) is obtained for this non-bonding interaction. An interaction of 5-center 6-electron type is proposed for the core. The topological parameters of Ru-N oxazoline ring bond suggest a pure σ-bond.