DFT/B3LYP and BP86 examination of mononuclear half-sandwich nd7 metallo drug complexes based on N∩O dendritic scaffolds

In this paper, we have explored the bonding properties of a series of mononuclear half-sandwich nd7 anticancer complexes based on N∩O dendritic scaffolds (L) using two functionals (B3LYP and BP86) with generic basis set (LanL2DZ for transition metals (as well as halogen atoms) and 6-311 + G (d,p) for others atoms. The geometry optimization of structures have led to the adoption of the piano-stool environment and the formation of kings of intermolecular hydrogen bonding: CH … X (Cl,Br) (2.619–2.954) and CH...O (2.266–2.973 Å) interaction. The metal (M)-bromine bond distances have shown to be significantly higher than metal-chlorine ones. In chloride complexes, salicylaldimine ligand-Co2+ (−3097.15 kJ/mol) and salicylaldimine ligand-Ir2+ (−3436.78 kJ/mol) interactions are stronger. Except for cobalt complexes, the interaction energies are underestimated by B3LYP functional, by contrast B3LYP HOMO-LUMO gaps obtained are highly greater. The metal ion affinity (MIA) is increasing in the order: Ir+2更多