A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach

Numerous integral and local electron density’s topological parameters of significant metal-metal metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 = η5 -C5Me5), (Cp* -C5Me4Et) were calculated interpreted by using the quantum theory atoms molecules (QTAIM). The properties bond critical points such as delocalization indices δ (A, B), density ρ(r), 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, Ru2IrH4 part, calculations showed that there no (BCPs) or identical paths (BPs) between Ru-Ru Ru-Ir. distribution densities is determined position bridging hydride coordinated Ru-Ir, which significantly affects bonds transition metal atoms. On other hand, results confirm 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 Ir-H this typical open-shell interactions. Also, Ir Ru C cyclopentadienyl Cp ring ligands similar. They show very QTAIM classification.