QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]
Al-ibadi, M., Al-kirbasee, N., Alhimidi, S., Joda, B., Mohammed, M. (2020). QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]. EKB Journal Management System, 63(12), 4883-4888. doi: 10.21608/ejchem.2020.26737.2546
Muhsen Abood Muhsen Al-ibadi; Nadia Ezzat Al-kirbasee; Shatha Raheem Helal Alhimidi; Baker A Joda; manal Abed Mohammed. "QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]". EKB Journal Management System, 63, 12, 2020, 4883-4888. doi: 10.21608/ejchem.2020.26737.2546
Al-ibadi, M., Al-kirbasee, N., Alhimidi, S., Joda, B., Mohammed, M. (2020). 'QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]', EKB Journal Management System, 63(12), pp. 4883-4888. doi: 10.21608/ejchem.2020.26737.2546
Al-ibadi, M., Al-kirbasee, N., Alhimidi, S., Joda, B., Mohammed, M. QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]. EKB Journal Management System, 2020; 63(12): 4883-4888. doi: 10.21608/ejchem.2020.26737.2546

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]

Egyptian Journal of Chemistry
Article 20, Volume 63, Issue 12, December 2020, Page 4883-4888  XML PDF (1.55 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2020.26737.2546
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Authors
Muhsen Abood Muhsen Al-ibadi email orcid 1; Nadia Ezzat Al-kirbaseeorcid 2; Shatha Raheem Helal Alhimidi3; Baker A Joda4; manal Abed Mohammedorcid 5
1Department of Chemistry, college of science, University of Kufa, Iraq
2Department of Chemistry, College of Education for Women, University of Kufa, Iraq
3Department of Basic Medical Science, College of Dentistry, Al-Muthanna University, Iraq
4Department of Chemistry, College of Science, University of Kerbala, Iraq
5Department of Basic Science, College of Dentistry, University of Kerbala, Iraq
Abstract
The topological features of the triosmium cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3], containing carbonyl and 2-methylbenzothiazol ide ligands, has been examined using density functional theory (DFT) and QTAIM-based "Quantum Theory Atoms in Molecules". The topological parameters of the electron density in the cluster have been calculated. The QTAIM analysis of the topological features demonstrated that the core part Os3C1 in the cluster is significantly absence a bond critical point and its bond path between Os1-Os3. Whereas, the analysis Os1-Os2 and Os2-Os3 interactions revealed the occurrence of bond paths and bond critical points between these atoms. A multicenter 4c–5e interaction for the Os3C1 core has been proposed. The topological parameters calculation show that the interactions in the bridging 2-methylbenzothiazolide Ligand are a typical for shared shell with the existence of some double-bond character.
Keywords
DFT calculations; QTAIM; Metal–metal bonds; Organometallic complexes; Topological analysis
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