QTAIM analysis of the bonding in pyridyl- N- heterocyclic carbene triruthenium carbonyl cluster : [Ru3(μ-H)(μ-κ3C2,N-pyCH2 ImMe) (CO)9] (ImMe=3-methylimidazol-2- ylidene)
Author
al-Abbadi, Muhsin Abbud Muhsin
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 26, Issue 6 (30 Jun. 2018), pp.322-335, 14 p.
Publisher
Publication Date
2018-06-30
Country of Publication
Iraq
No. of Pages
14
Main Subjects
Abstract EN
The bonding in the pyridyl N-Heterocyclic Carbene Triruthenium carbonyl cluster [Ru3(μ-H)(μ- κ 3C2,N-pyCH2ImMe)(CO)9] is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM).
The metal–metal and metal–ligand bond critical points properties are ρ(r), ∇2ρ(r), H(r), G(r) and ellipticity.
Also the bond delocalization indices δ(A, B), are correlated with the data from previous studies of the organometallic systems.
These results have allowed a comparison between topological properties of different atom-atom interactions.
At the core of triruthenium cluster, Ru3H part, the topological data recognize the existence of a bond path in only two of the Ru(1)-Ru(2) and Ru(1)- Ru(3) edges, and there is no direct bond path has been found for the interaction between the hydride bridged Ru atoms, although a non-negligible delocalization index δ(Ru(2)...Ru(3)) has been obtained for this non-bonding interaction.
A multicenter 4c–4e interaction is proposed to exist in the core part, Ru3H.
All topological parameters are calculated for the two existing Ru-C bonds between the ruthenium atoms and the pyridyl and NHC ligands are similar, and they confirm that these interactions are pure σ bond.
The analysis of the topological parameters of the NHC and pyridyl ligands bonds confirm the existence of π-electron delocalization within the six-membered ring of pyridyl ligand and hindered π-electron delocalization within the five-membered ring of NHC ligand with some double- bond character in the interaction of the carbine C atom with the adjacent N atoms.
Kew words:- AIM bonding analysis Ruthenium clusters, Metal–Metal bonds, Metal–hydrogen and DFT calculations.-
American Psychological Association (APA)
al-Abbadi, Muhsin Abbud Muhsin. 2018. QTAIM analysis of the bonding in pyridyl- N- heterocyclic carbene triruthenium carbonyl cluster : [Ru3(μ-H)(μ-κ3C2,N-pyCH2 ImMe) (CO)9] (ImMe=3-methylimidazol-2- ylidene). Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 26, no. 6, pp.322-335.
https://search.emarefa.net/detail/BIM-1114375
Modern Language Association (MLA)
al-Abbadi, Muhsin Abbud Muhsin. QTAIM analysis of the bonding in pyridyl- N- heterocyclic carbene triruthenium carbonyl cluster : [Ru3(μ-H)(μ-κ3C2,N-pyCH2 ImMe) (CO)9] (ImMe=3-methylimidazol-2- ylidene). Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 26, no. 6 (2018), pp.322-335.
https://search.emarefa.net/detail/BIM-1114375
American Medical Association (AMA)
al-Abbadi, Muhsin Abbud Muhsin. QTAIM analysis of the bonding in pyridyl- N- heterocyclic carbene triruthenium carbonyl cluster : [Ru3(μ-H)(μ-κ3C2,N-pyCH2 ImMe) (CO)9] (ImMe=3-methylimidazol-2- ylidene). Journal of Babylon University : Journal of Applied and Pure Sciences. 2018. Vol. 26, no. 6, pp.322-335.
https://search.emarefa.net/detail/BIM-1114375
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 333-335
Record ID
BIM-1114375