QTAIM VIEW OF Os-Os BONDING IN TRIOSMIUM CLUSTERS [Os3 (CO)9(μ-η2-C7H3 (2-CH3) NS) (μ-CH2) CH3]

The topological features of the Triosmium cluster [Os-3(CO)(9)(mu-eta(2)-C7H3(2-CH3)NS)(mu-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 Os(3)C1 in the cluster is significantly absence a bond critical point and its bond path between Os-1-Os-3. Whereas, the analysis Os-1-Os-2 and Os-2-Os-3 interactions revealed the occurrence of bond paths and bond critical points between these atoms. A multicentre 4c-5e interaction for the Os(3)C1 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.