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<p>Various local and integral topological parameters of the electron density of relevant bonding interactions in the tri-osmium cluster [(<i>μ</i>-Cl)Os<sub>3</sub>(<i>μ</i><sub>2</sub>-σ,<i>π</i>-CH = CH<sub>2</sub>)(CO)<sub>10</sub>], which is di-bridged, were analyzed by means the quantum theory of atoms in molecules (QTAIM) methodology. Seven criteria based on QTAIM properties, including the values of electron density <i>ρ</i><sub>(b)</sub> and its Laplacian ∇<sup>2</sup><i>ρ</i><sub>(b)</sub> at the BCP, kinetic energy density ratio <i>G</i><sub>(b)</sub>/<i>ρ</i><sub>(b)</sub>, potential energy density ratio <i>V</i><sub>(b)</sub>/<i>ρ</i><sub>(b)</sub>, total energy density ratio <i>H</i><sub>(b)</sub>/<i>ρ</i><sub>(b)</sub>, ellipticity <i>ε</i><sub>(b)</sub>, and indices related to delocalization <i>δ</i> (A–B), have been considered and compared with the corresponding ones in other transition metal clusters. A comparison of topological properties was performed for related atom–atom interactions, including different bond orders, bridging, and ligand-unbridged interactions. A multicenter <i>6c − 9e</i> interaction is proposed to exist in the core part Os<sub>3</sub>[(<i>μ</i>-Cl)(<i>μ</i><sub><i>2</i></sub>-C = C)]. As expected, the calculated local topological parameters for the unbridged Os − Os bonds differ significantly from those of the bridged Os…Os interaction. There is no direct bond path found for the interaction between the bridged Os atoms. However, a non-negligible delocalization index has been obtained for this non-bonding interaction. The electron density shared between the bridged Os atoms is smaller but it is compensated by a greater electron density shared between the atoms in Os − C and Os − Cl bonds. This study also shows that the electron density distribution and the topological parameters of metal–metal interactions are significantly affected by the presence of bridging Cl and C ligands. Furthermore, other methodologies, such as source function (SF) and electron localization function (ELF) methods, have been employed to investigate the Os − Os, Os − C<sub>(2)</sub>, and Os–Cl interactions. Finally, the computed delocalization index, <i>δ</i> (Os…O<sub>CO</sub>), in the tri-osmium cluster supports the existence of some <i>π</i>-back donation from CO to Os.</p>

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QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]

  • 期刊论文

  • 发表日期：

    2025年3月6日

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  • Ali Abdulhasan Rasool Al‐Karaawi,
  • Muhsen Abood Muhsen Al‐Ibadi

摘要

Various local and integral topological parameters of the electron density of relevant bonding interactions in the tri-osmium cluster [(μ-Cl)Os3(μ2-σ,π-CH = CH2)(CO)10], which is di-bridged, were analyzed by means the quantum theory of atoms in molecules (QTAIM) methodology. Seven criteria based on QTAIM properties, including the values of electron density ρ(b) and its Laplacian ∇2ρ(b) at the BCP, kinetic energy density ratio G(b)/ρ(b), potential energy density ratio V(b)/ρ(b), total energy density ratio H(b)/ρ(b), ellipticity ε(b), and indices related to delocalization δ (A–B), have been considered and compared with the corresponding ones in other transition metal clusters. A comparison of topological properties was performed for related atom–atom interactions, including different bond orders, bridging, and ligand-unbridged interactions. A multicenter 6c − 9e interaction is proposed to exist in the core part Os3[(μ-Cl)(μ2-C = C)]. As expected, the calculated local topological parameters for the unbridged Os − Os bonds differ significantly from those of the bridged Os…Os interaction. There is no direct bond path found for the interaction between the bridged Os atoms. However, a non-negligible delocalization index has been obtained for this non-bonding interaction. The electron density shared between the bridged Os atoms is smaller but it is compensated by a greater electron density shared between the atoms in Os − C and Os − Cl bonds. This study also shows that the electron density distribution and the topological parameters of metal–metal interactions are significantly affected by the presence of bridging Cl and C ligands. Furthermore, other methodologies, such as source function (SF) and electron localization function (ELF) methods, have been employed to investigate the Os − Os, Os − C(2), and Os–Cl interactions. Finally, the computed delocalization index, δ (Os…OCO), in the tri-osmium cluster supports the existence of some π-back donation from CO to Os.