Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
DOI:
https://doi.org/10.21123/bsj.2023.7428Keywords:
Ru cluster, Aim, DFT, Laplacian, DelocalizationAbstract
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
Received 15/3/2022
Revised 25/9/2022
Accepted 26/9/2022
Published Online First 20/3/2023
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