Zero Hunger (SDG 2), Good Health & Well-being (SDG 3)
Mononuclear half-sandwich ND7 metallo drug complexes based on bidentate n ⋂ n dendritic scaffolds: DFT (B3LYP; BP86 and B3PW91) examination Simon Claude Ndika Ngomb, Bikele Mama Désiré * Department of Chemistry, Faculty of Science, University of Douala, Douala, Cameroon Through an use of three functionals (B3PW91, B3LYP and BP86) associated to a generic basis set (LanL2DZ for transition metals (as well as halogen atoms) and 6-311+G (d,p) for others atoms, an examination of the bonding properties of a series of mononuclear half-sandwich nd 7 transition metal (anticancer) complexes based on N ⋂ N dendritic scaffolds (L) has been done. Collectively, complexes studied have adopted the piano-stool environment. An examination of the performance of each functional has shown that for the most reliable geometrical analysis of Metal-Nitrogen and Metal- Halogen bonds, the B3LYP and B3PW91 functionalities are suitable respectively. Regardless of the halogen ligand adopted, the B3LYP metal-nitrogen bond lengths are the most widely overestimated. A correlation has been built between the retained charge on each divalent transition metal cation and its metal ion affinity (MIA). Topological examinations reveal the higher instability of metal-N bonds compared to metal-X ones (X = Cl and Br). By the mean of the energy decomposition analysis, a predominant electrostatic character of metal…halogen and [LCP] - …[MX] + interaction has been demonstrated. The transition metal atom... (hydrophobic) surface (Cp*) interaction is most pronounced for the chloride rhodium complexes of rhodium (combined with (E)-N-(pyridin-2-ylmethylene) Propan- 1-amine and 2,2’- dipyridylketone ligands and iridium combined with 2,2’- dipyridylketone ligand. The charge decomposition analysis displays the weakening of the bonds in the studied complexes. Keywords: nd7anticancer complexes; QMAIM; Charge Decomposition Analysis; Energy Decomposition Analysis and Chelatoaromaticity.
P13
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