A theoretical investigation on chemical bonding of the bridged hydride triruthenium Cluster : [(Ru3 (μ-H) ( μ3-κ2-Hamphox-N,N) (CO) 9]
Other Title(s)
دراسة نظرية حول الترابط الكيميائي للمركب الجسري هيدريد ثلاثي روثينيوم العنقودي (Ru3 (μ-H) (μ3-κ2-Hamphox-N,N) (CO) 9)
Joint Authors
Taha, Abrar
Durayd, Ahlam Husayn Hasan
al-Kanabi, Tawfiq
al-Abbadi, Muhsin Abbud Muhsin
Source
Issue
Vol. 17, Issue 2 (30 Jun. 2020), pp.488-493, 6 p.
Publisher
University of Baghdad College of Science for Women
Publication Date
2020-06-30
Country of Publication
Iraq
No. of Pages
6
Main Subjects
Topics
Abstract EN
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.
American Psychological Association (APA)
al-Abbadi, Muhsin Abbud Muhsin& Taha, Abrar& Durayd, Ahlam Husayn Hasan& al-Kanabi, Tawfiq. 2020. A theoretical investigation on chemical bonding of the bridged hydride triruthenium Cluster : [(Ru3 (μ-H) ( μ3-κ2-Hamphox-N,N) (CO) 9]. Baghdad Science Journal،Vol. 17, no. 2, pp.488-493.
https://search.emarefa.net/detail/BIM-970243
Modern Language Association (MLA)
al-Abbadi, Muhsin Abbud Muhsin…[et al.]. A theoretical investigation on chemical bonding of the bridged hydride triruthenium Cluster : [(Ru3 (μ-H) ( μ3-κ2-Hamphox-N,N) (CO) 9]. Baghdad Science Journal Vol. 17, no. 2 (2020), pp.488-493.
https://search.emarefa.net/detail/BIM-970243
American Medical Association (AMA)
al-Abbadi, Muhsin Abbud Muhsin& Taha, Abrar& Durayd, Ahlam Husayn Hasan& al-Kanabi, Tawfiq. A theoretical investigation on chemical bonding of the bridged hydride triruthenium Cluster : [(Ru3 (μ-H) ( μ3-κ2-Hamphox-N,N) (CO) 9]. Baghdad Science Journal. 2020. Vol. 17, no. 2, pp.488-493.
https://search.emarefa.net/detail/BIM-970243
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 492-493
Record ID
BIM-970243