Spectroscopic and theoretical studies on some carbohydrazone complexes and evaluation of their biological potency, catalytic, and ionophore activities

Abstract

In this work, Co2+, Ni2+, Cu2+, Pd2+, and UO22+ complexes of a carbohydrazone isatin ligand (H3L), are synthesized and structurally elucidated via various physic-chemical approaches (elemental analyses, magnetic, and molar conductance measurements, in addition to IR, NMR, UV–vis, PXRD, GC-MS, and ESR spectral studies). The low value of Ʌm suggested the non-electrolytic nature of the complexes. The proposed geometries were recognized using DFT optimization. Thermal degradation and kinetic parameters of the degradation stages were gauged. Optical bandgaps energies were assessed, and their values hinted at the photovoltaic features of the complexes. ESR spectrum of Cu2+ complex pointed out the existence of the last electron in dz2 ground orbital verifying its distorted (compressed) octahedral structure. A study of electrochemical behavior for Co2+ ions in the presence and absence of the ligand reinforced the successful condensation between Co2+ ions and the ligand. Pd2+ complex was investigated for its action in oxidative degradation of an organic azo-dye and exhibited encouraging activity. A new carbon paste electrode for Ni(II) ions determination based on Nˊ, 2-bis(Z)-2-oxoindolin-3-ylidene)hydrazine-1-carbohydrazide ionophore was investigated. The isolated compounds were assessed for their biological activity (antimicrobial activity, ABTS, and SOD-activity), and molecular docking studies were predestined against E. coli and S. aureus targets.