Abstract
Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated. The interaction in the core Ru3H can be described as a (4centre–4electron) type. For Ru-N (oxazoline ring) bond, the calculated topological data propose a pure σ-bond. The computed topological parameters of oxazoline ligand reveal the presence of slightly some double bond characters within ligand ring.
Highlights
The properties of metal-metal interaction in clusters have been developed and widely studied as some important research dealt with the synthesis and characterization of the anionic complexes (1-5)
We aim to study the nature of the interactions between the various Ru–Ru metal atoms and Ru–ligand in mono hydride triruthenium clusters "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9] (H2ox = H2aminox)" (18), (Fig. 1), by applying QTAIM method
The topological analysis of the electron density offers a deep investigation of the nature of interactions in the clusters
Summary
The properties of metal-metal interaction in clusters have been developed and widely studied as some important research dealt with the synthesis and characterization of the anionic complexes (1-5). Some were studies of cluster with low valent metal such as Fe2(CO)[9], showed that the Fe-Fe separation was short enough to imply a M-M bond (6-11). The important development in the topological analysis, the atoms in molecules (AIM) theory which developed by Bader and his group, is to study both experimental and theoretical electron density distributions. This approach provides a useful tool for studying various interactions in a molecular system(12-17). We aim to study the nature of the interactions between the various Ru–Ru metal atoms and Ru–ligand in mono hydride triruthenium clusters "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9] (H2ox = H2aminox)" (18), (Fig. 1), by applying QTAIM method. One of the ruthenium atoms is attached to the N atom of the oxazoline ring
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