Structure investigation, density functional theory, and biostudy of synthesized dihydrazone incorporating isatin moiety and its homo‐bimetallic complexes

Abstract

AbstractSeven homo‐bimetallic complexes derived from 3‐(‐(1,5‐dimethyl‐3‐oxo‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐yl)methylene)hydrazono)indolin‐2‐one with Fe3+, Co2+, Cu2+, and UO22+have been prepared and structurally investigated using elemental and thermo‐gravimetric analyses and spectral, magnetic, and molar conductivity measurements. This structural investigation leads us to conclude that the bis‐hydrazone has behaved as neutral tetradentate chelator chelated to the Fe3+, Co2+, Cu2+, and UO22+ions via the carbonyl and azomethine groups adopting distorted octahedral structure for Fe3+, Co2+, and Cu2+complexes (2–5), whereas the Cu2+complexes (6–7) have square planar structures. The structural characterization of bis‐hydrazone and its chelated compounds has been supported by density functional theory calculations. The optimized geometry, global reactivity descriptors, and lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) of the molecules have been calculated in accordance with the density functional theory (DFT)‐Beckee3eLeeeYangeParr (B3LYP) technique and 6e311G(d,p) basis set. The molecular electrostatic potential image was also drawn by the DFT‐B3LYP technique and 6e311G(d,p) basis set to envision the charge distribution and chemical reactivity on the molecules. The bioeffect of bis‐hydrazone and its chelated compounds was assessed against bacterial strainsBacillus subtilis,Escherichia coli, as well as fungal strainsCanadian albicansandAspergillus niger. The observed data imply encouraging bioeffect of some of these complexes in comparing with the free bis‐hydrazone or amphotericin B (AmB) against all fungalC. albicansandA. niger.