QTAIM study of the bonding in triosmium trihydride cluster[Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

Baghdad Science Journal

Shatha Raheem HelalAlhimidi¹  Nadia EzzatAl-kirbasee²  Muhsen Abood MuhsenAl-Ibadi³ 

[1] Department of Basic Medical Science, College of Dentistry, Al-Muthanna University, Iraq;Department of Chemistry, College of Education for Women, University of Kufa, Iraq;Department of Chemistry, College of Science, University of Kufa, Iraq;

关键词: Keywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometalliccomplexes, Topological analysis.;   

DOI  :  10.21123/bsj.2021.18.4.1279

来源: DOAJ

【 摘 要 】

The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of Os metal atoms. However, bond critical points with their bond paths occurring between all Os-H interactions were observed. For the bridged core part (Os3H3), a 6c–6e multicenter interaction is proposed. The topological parameters computed for the bridging 2-methylbenzothiazolide ligand interactions indicate that all of these interactions are typical related to the covalent bonds with a contribution of some double-bond character.

【 授权许可】

Unknown