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<p>Using the Quantum Theory of Atoms in Molecules (QTAIM), we explored the bonding characteristics of di-chalcogenide-bridged tri-iron carbonyl clusters [M′<sub>2</sub>Fe<sub>3</sub>(CO)<sub>1</sub>₀]<sup>−2</sup>. The properties of the bond critical points, identified in our investigation, align with the previously reported results for transition metal clusters of comparable structure. They include the electron density (ρ<sub>b</sub>), the electron density Laplacian (∇<sup>2</sup>ρ<sub>b</sub>), the local energy density H<sub>b</sub>, the local kinetic energy density G<sub>b</sub>(r), the local potential energy density V<sub>b</sub>, the ellipticity ε<sub>b</sub>, and the bond delocalization indices δ(A, B). A&#xa0;study of the tri-iron metal core centers reveals no direct paths of the bond or bond critical sites between these metals. Despite the fact that no direct bond paths are observed between the iron atoms bridged by di-chalcogenide ligands, there are indications of enhanced organometallic bonding between the iron atoms. The values of the nonbonding delocalization indices indicate a&#xa0;five center, seven electron (5c–7e) bonding interaction associated with a&#xa0;five-membered Fe<sub>3</sub>(μ-M′)<sub>2</sub> ring. The bonding interactions with covalent and electrostatic character are identified in the Fe–M′ bonds (where M′ = S, Se, or Te). The pi-back donation from CO ligands to Fe is also found in strong levels for all compounds, as revealed through the Fe–CO bond delocalization indices δ(Fe···O).</p>

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QTAIM study of the interactions in di-chalcogenide-bridged homometallic tri-iron carbonyl clusters: [M′2Fe3(CO)10]−2 (M′ = S, Se, Te)

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • Shatha Raheem Helal Alhimidi,
  • Mohammed L. Jabbar,
  • Muhsen Abood Muhsen Al-Ibadi

摘要

Using the Quantum Theory of Atoms in Molecules (QTAIM), we explored the bonding characteristics of di-chalcogenide-bridged tri-iron carbonyl clusters [M′2Fe3(CO)1₀]−2. The properties of the bond critical points, identified in our investigation, align with the previously reported results for transition metal clusters of comparable structure. They include the electron density (ρb), the electron density Laplacian (∇2ρb), the local energy density Hb, the local kinetic energy density Gb(r), the local potential energy density Vb, the ellipticity εb, and the bond delocalization indices δ(A, B). A study of the tri-iron metal core centers reveals no direct paths of the bond or bond critical sites between these metals. Despite the fact that no direct bond paths are observed between the iron atoms bridged by di-chalcogenide ligands, there are indications of enhanced organometallic bonding between the iron atoms. The values of the nonbonding delocalization indices indicate a five center, seven electron (5c–7e) bonding interaction associated with a five-membered Fe3(μ-M′)2 ring. The bonding interactions with covalent and electrostatic character are identified in the Fe–M′ bonds (where M′ = S, Se, or Te). The pi-back donation from CO ligands to Fe is also found in strong levels for all compounds, as revealed through the Fe–CO bond delocalization indices δ(Fe···O).