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<p>Understanding metal–metal and metal–ligand bonding in transition metal clusters is vital for designing advanced catalysts and functional materials. Using the quantum theory of atoms in molecules (QTAIM), we investigated the bonding interactions in the clusters (Cp*Ru)<sub>3−n</sub> (Cp*Os)<sub>n</sub>(μ<sub>3</sub>–O)<sub>2</sub>(μ–H) (Cp* = η<sup>5</sup>–C<sub>5</sub>Me<sub>5</sub>, n = 0–3). Topological analyses, including electron localization function (ELF) and source function (SF), revealed no bond critical points or paths between Ru–Ru, Ru–Os, or Os–Os, indicating the absence of direct metal–metal bonds. The positions of bridging hydrides and oxo ligands significantly influenced electron density distributions and bonding behavior. Delocalization index calculations identified multicenter bonding: 6-center 12-electron (6c–12e) in M<sub>3</sub>(μ–H)(μ–O)<sub>2</sub> cores and 4-center 2-electron (4c–2e) in M<sub>3</sub>(μ–H) cores. In these cores, osmium (Os) atoms play a more significant role in forming M–H and M–O bonds compared to ruthenium (Ru) atoms, while the non-bonded Ru atoms act as electron sinks. Additionally, the topological properties of the bonds between Ru/Os atoms and the carbon (C) atoms of the Cp* ring ligands align with the characteristics of transit closed-shell interactions, as classified by Quantum Theory of Atoms in Molecules (QTAIM). These insights contribute to a deeper understanding of metal cluster bonding, with potential implications for the rational design of catalytic systems and molecular materials based on transition metal complexes.</p>

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Metal–metal interactions in trinuclear ruthenium-osmium clusters with bridging ligands: a QTAIM analysis

  • 期刊论文

  • 发表日期：

    2025年8月27日

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  • Nadia Ezzat Al-kirbasee,
  • Ahlam Hussein Hassan,
  • Emad Salaam Abood,
  • Waqed H. Hassan,
  • Muhsen Abood Muhsen Al-Ibadi

摘要

Understanding metal–metal and metal–ligand bonding in transition metal clusters is vital for designing advanced catalysts and functional materials. Using the quantum theory of atoms in molecules (QTAIM), we investigated the bonding interactions in the clusters (Cp*Ru)3−n (Cp*Os)n(μ3–O)2(μ–H) (Cp* = η5–C5Me5, n = 0–3). Topological analyses, including electron localization function (ELF) and source function (SF), revealed no bond critical points or paths between Ru–Ru, Ru–Os, or Os–Os, indicating the absence of direct metal–metal bonds. The positions of bridging hydrides and oxo ligands significantly influenced electron density distributions and bonding behavior. Delocalization index calculations identified multicenter bonding: 6-center 12-electron (6c–12e) in M3(μ–H)(μ–O)2 cores and 4-center 2-electron (4c–2e) in M3(μ–H) cores. In these cores, osmium (Os) atoms play a more significant role in forming M–H and M–O bonds compared to ruthenium (Ru) atoms, while the non-bonded Ru atoms act as electron sinks. Additionally, the topological properties of the bonds between Ru/Os atoms and the carbon (C) atoms of the Cp* ring ligands align with the characteristics of transit closed-shell interactions, as classified by Quantum Theory of Atoms in Molecules (QTAIM). These insights contribute to a deeper understanding of metal cluster bonding, with potential implications for the rational design of catalytic systems and molecular materials based on transition metal complexes.