The Theoretical Investigation by QTAIM Approach to Chemical Bonding of a Di-Rhenium Bis(Triphenylphosphine) Carbonyl Cluster Containing Sulfuric and Hydrido Bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2]

Authors

  • Ahlam Hassan university of Kufa https://orcid.org/0000-0001-6164-3622
  • Nadia Ezzat Al-kirbasee1 1Department of Chemistry, College of Education for Women, University of Kufa, Iraq.
  • Manal A. Mohammed Al-Jabery2 2Department of Basic Medical Science, College of Dentistry, University of Kerbala, Iraq.
  • Murtadha Hussein Hasan3 3Department of Physics, College of Science, University of Kufa, Iraq.
  • Muhsen A. Muhsen Al-Ibadi4 4Department of Chemistry, College of Science, University of Kufa, Iraq.

DOI:

https://doi.org/10.36329/jkcm/2023/v2.i10.12211

Keywords:

AIM approach, Bonding analysis, di-rhenium cluster, DFT calculation, Topological properties

Abstract

Scientists used the quantum theory of atoms in molecules (QTAIM) to calculate and interpret various electron density parameters for a di-rhenium bis(triphenylphosphine) carbonyl cluster containing sulfuric and hydrido bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2]. They analyzed the bond critical points and compared them with data from previous organometallic system studies. The researchers were able to compare the topological processes of different atom-atom interactions based on these results.

The calculations showed that there were no bond critical points or identical bond paths between Re-Re in the core of the cluster. The electron density distribution was affected by the position of bridging hydride and sulfur atoms coordinated to Re-Re, which significantly affected the bonds between these transition metal atoms. However, the calculations did confirm the presence of a 6c–8e bonding interaction delocalized over HRe2SP2 in the cluster.

The scientists found that the Re-H and Re-S bonds in this cluster exhibited typical closed-shell interactions, with small values for ρ(b) and Laplacian ∇2ρ(b) above zero and small positive values for total energy density H(b). Similarly, the bond interactions between phosphine metal atoms and the C atoms of the phenyl ring ligands showed properties similar to open-shell interactions in the QTAIM classification.

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Published

2023-11-05

How to Cite

Hassan, A., Nadia Ezzat Al-kirbasee1, Manal A. Mohammed Al-Jabery2, Murtadha Hussein Hasan3, & Muhsen A. Muhsen Al-Ibadi4. (2023). The Theoretical Investigation by QTAIM Approach to Chemical Bonding of a Di-Rhenium Bis(Triphenylphosphine) Carbonyl Cluster Containing Sulfuric and Hydrido Bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2]. Journal of Kufa for Chemical Sciences, 2(10), 311–322. https://doi.org/10.36329/jkcm/2023/v2.i10.12211

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