QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster


  • Shatha Raheem Helal Alhimidi Department of Physiology and Medical Physics, College of Medicine, Al-Muthanna University، Iraq.
  • Manal A. Mohammed Al-Jabery Department of Basic Medical Science, College of Dentistry, University of Kerbala, Iraq.
  • Nadia Ezzat Alkurbasy Department of Chemistry, College of Education for Women, University of Kufa, Iraq
  • Muhsen Abood Muhsen Al-Ibadi Department of Chemistry, College of Science, University of Kufa, Iraq.




QTAIM Theory, DFT calculationations, Delocalization, Osmium cluster, Laplacian,


Electron density of the interaction of the compound's chemical bonding has been computed using topological analysis. The findings suggest that Os-Os, Os-N, and Os-H bonds have experienced bond critical points (BCP) with corresponding bonds paths (BP). The presence of N-C bridging atoms is significantly impacted by electron density of Os2-Os3 bond distribution therefore no critical point found and bond path. So, due to their positive electron density (b), negative laplacian 2(b), and positive the total energy density H(b) values, the Os-NC, Os-H, and Os-CO bonds all have transit closed-shell topological properties.


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How to Cite

Shatha Raheem Helal Alhimidi, Manal A. Mohammed Al-Jabery, Nadia Ezzat Alkurbasy, & Muhsen Abood Muhsen Al-Ibadi. (2023). QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster. Journal of Kufa for Chemical Sciences, 2(10), 299–310. https://doi.org/10.36329/jkcm/2023/v2.i10.12523