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

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.