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

Shatha Raheem Helal Alhimidi; Manal A. Mohammed Al-Jabery; Nadia Ezzat Alkurbasy; Muhsen Abood Muhsen Al-Ibadi

doi:10.36329/jkcm/2023/v2.i10.12523

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

Authors

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.

DOI:

https://doi.org/10.36329/jkcm/2023/v2.i10.12523

Keywords:

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

Abstract

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.

Downloads

Download data is not yet available.

Downloads

Published

2023-11-05

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

Download Citation

Issue

Vol. 2 No. 10 (2023): Journal Of Kufa For Chemical Sciences

Section

Peer-reviewed Articles

License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Open-access Statement
The journal « Journal Of Kufa For Chemical Sciences» provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Full-text access to scientific articles of the journal is presented on the official website in the Archives section.

This is in accordance with the BOAI definition of open access. The licensing policy is compatible with the overwhelming majority of open access and archiving policies.

The journal «Journal Of Kufa For Chemical Sciences» is an open access journal, which means all its content is freely available without charge to the user or his/her institution. Users are allowed to read, download, copy, distribute, print, search, or link to the full texts of the articles, or use them for any other lawful purpose, without asking prior permission from the publisher or the author as long as they cite the source.The journal is licensed by Creative Commons Attribution International( CC Attribution 4.0) .