Mononuclear half-sandwich nd ⁷ metallo drug complexes based on bidentate N∩N dendritic scaffolds: dft (B3lYP; BP86 and B3PW91) examination Simon Claude Ndika Ngomb, Desire Bikele Mama University of 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 [ MLCP ∗ ] + _ X ⁻ bonds in the studied complexes.
P77
© The Author(s), 2023
Made with FlippingBook Learn more on our blog