Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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 wit...
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| Format: | Article |
| Language: | Arabic |
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College of Science for Women, University of Baghdad
2023-10-01
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| Series: | Baghdad Science Journal |
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| Online Access: | https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/7428 |
| _version_ | 1797647666793938944 |
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| author | Manal Abed Mohammed |
| author_facet | Manal Abed Mohammed |
| author_sort | Manal Abed Mohammed |
| collection | DOAJ |
| description |
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.
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| first_indexed | 2024-03-11T15:19:50Z |
| format | Article |
| id | doaj.art-1b8eb43d4fb94976859059842c42852e |
| institution | Directory Open Access Journal |
| issn | 2078-8665 2411-7986 |
| language | Arabic |
| last_indexed | 2024-03-11T15:19:50Z |
| publishDate | 2023-10-01 |
| publisher | College of Science for Women, University of Baghdad |
| record_format | Article |
| series | Baghdad Science Journal |
| spelling | doaj.art-1b8eb43d4fb94976859059842c42852e2023-10-28T19:58:13ZaraCollege of Science for Women, University of BaghdadBaghdad Science Journal2078-86652411-79862023-10-01205(Suppl.)10.21123/bsj.2023.7428Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT ApproachManal Abed Mohammed0Department of Basic Medical Science, College of Dentistry, University of Kerbala, Kerbala, Iraq. 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. https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/7428Ru cluster, Aim, DFT, Laplacian, Delocalization |
| spellingShingle | Manal Abed Mohammed Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach Baghdad Science Journal Ru cluster, Aim, DFT, Laplacian, Delocalization |
| title | Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach |
| title_full | Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach |
| title_fullStr | Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach |
| title_full_unstemmed | Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach |
| title_short | Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach |
| title_sort | quantum theory of atom in molecules investigation trinuclear ruthenium dft approach |
| topic | Ru cluster, Aim, DFT, Laplacian, Delocalization |
| url | https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/7428 |
| work_keys_str_mv | AT manalabedmohammed quantumtheoryofatominmoleculesinvestigationtrinuclearrutheniumdftapproach |