The topological classification of the bonding in[(Cp'Ru)2 (Cp'Os)(μ3-N)2(μ-H)3] cluster

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Abstract

The bonding interaction, such as M-M, M-N and M-C, in the [(Cp'Ru)2(Cp'Os) (μ3-N)2(μ-H)3] (Cp'=μ5-C5Me5) cluster was investigated using the atoms in molecules quantum theory (QTAIM). Based on this theory, the topological properties of the electron density of the bonding interactions existence in the cluster have been calculated. The results confirm that the bonding, as well as bond critical points and the corresponding bond paths, have not been found between Ru-Ru and Ru-Os interactions. The existence of bridging hydrides and nitrogen atoms significantly affects the distribution of the electron density of Ru-Ru and Ru-Os interactions. The Ru-N and Os-N bonds with small values for electron density ρ (b), positive values for laplacian 2ρ(b) and the negative total energy density H(b) values, have an open shell topological properties. The topological properties for the bonds between Ru and Os atoms with the C atoms of the rings, are basically equal and are typical for an open shell (covalent) interactions.

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Al-Ibadi, M. A. M., Alkurbasy, N. E., & Alhimidi, S. R. H. (2019). The topological classification of the bonding in[(Cp’Ru)2 (Cp’Os)(μ3-N)2(μ-H)3] cluster. In AIP Conference Proceedings (Vol. 2144). American Institute of Physics Inc. https://doi.org/10.1063/1.5123066

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