Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp -C5Me5), was explored by using Quantum Theory Atoms-in-Molecules (QTAIM). properties bond critical points such as delocalization indices δ (A, B), electron density ρ(r), local kinetic energy G(r), Laplacian ∇2ρ(r), H(r), potential V(r) ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison processes different atom-atom has become possible thanks to these results. In core heterometallic cluster, Ru2CoH4 part, calculations show no existence any (BCP) or identical paths (BPs) between Ru-Ru Ru-Co. Electron densities determined position bridging hydride atoms coordinated Ru-Co, which significantly affects bonds transition metal atoms. On other hand, results confirm that under study contains 7c–11e interaction delocalized over M3H4, shown non-negligible index calculations. small values for ρ(b) above zero, together values, again ∇2ρ(b) positive total H(b), Ru-H Co-H this is typical open-shell interactions. Also, Co Ru C cyclopentadienyl Cp ring ligands similar. They very QTAIM classification.