Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach

Authors

Manal Abed Mohammed, Department of Basic Medical Science, College of Dentistry, University of Kerbala, Kerbala, Iraq.Follow

Abstract

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 areanalyzed using the density functional theory (DFT). The estimated topological variables accord with priordescriptions of comparable transition metal complexes. The Quantum Theory of Atom, in moleculesinvestigation 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 interactionwas calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

Keywords

Aim program, DFT, Delocalization, Laplacian, Ru cluster

Article Type

Supplemental Issue

How to Cite this Article

Mohammed, Manal Abed (2023) "Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach," Baghdad Science Journal: Vol. 20: Iss. 5, Article 35.
DOI: https://doi.org/10.21123/bsj.2023.7428