Nadia Ezzat Al-kirbasee¹, Ahlam Hussein Hassan²✉¹, and Hussein Ali Ahmad³¹

¹Department of Chemistry, College of Education for Women, University of Kufa, Iraq

²Department of Chemistry, College of Science, University of Kufa, Iraq

³Department of Chemistry, College of Pure Science, University of Kerbala, Iraq

Received: Oct 2, 2023/ Revised: Oct 30, 2023/Accepted: Oct 31, 2023

(✉) Corresponding Author: Ahlam Hussein Hassan

Abstract

Theoretical investigations were conducted to explore the nature of interactions between ruthenium (Ru) atoms and chlorine (Cl) ligands in the di-bridged diruthenium carbonyl cluster [Cp‡Ru(μ-Cl)]2, employing the Quantum Theory of Atoms-in-Molecules (QTAIM) approach. The study involved an analysis of the topological properties of electron density within both the metal–metal and metal–ligand bonds, along with the computation of bond delocalization indices δ(A, B). These findings were then compared with data from prior research on organometallic systems. Notably, the presence of bridging chlorine atoms was found to influence the electron density distribution in Ru–Ru interactions. Interestingly, no direct bonding, as indicated by the absence of bond critical points or bond paths, was observed between the transition metal atoms. It was proposed that a multicenter 4c–4e interaction exists within the bridged regions, Ru2Cl2, of the cluster. Moreover, the Ru-Cl bonds within the cluster exhibited small positive values for electron density ρ(b), small positive values for Laplacian ∇2ρ(b), and small negative values for total energy density H(b), all characteristic of an open-shell interaction.

Keywords:  AIM approach, Bonding analysis for the dinuclear cluster, DFT calculation, Topological properties, and Di-Ruthenium Di-Chloro Cluster.

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How to cite this article

Al-kirbasee, N. E., Hassan, A. H. and Al-Ibadi, M. A. M. (2023). Quantum Theory of Atoms-in-Molecules (QTAIM) Study of the Bonding in Di-Ruthenium Di-Chloro Cluster. Chemical and Environmental Science Archives, Vol. 3(4), 65-69.

https://doi.org/10.47587/CESA.2023.3401

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