QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster
DOI:
https://doi.org/10.36329/jkcm/2023/v2.i10.12523Keywords:
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.
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Copyright (c) 2023 Shatha Raheem Helal Alhimidi, Manal A. Mohammed Al-Jabery, Nadia Ezzat Alkurbasy, Muhsen Abood Muhsen Al-Ibadi
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