Within the framework of the present study, a polydentate ligand with S and N donor sites along with its CuII‐based chelates were prepared and characterized. Elemental and thermal analyses, μeff and ΛM measurements as well as spectroscopy techniques including FT‐IR, electronic spectra, and EPR are the characterization tools. Computational chemistry calculations were applied to confirm the geometrical assignments of the penta and hexa coordinated perchlorato and chloro derivatives, respectively. Octahedral and trigonal bipyramidal stereochemistries were assigned for these copper(II) chelates. Powder X‐ray spectroscopy data were processed by Expo 2014 computer program for the structural illustration of one of the existing octahedral metal complexes. Biomimicking of copper(II) containing proteins phenoxazinone synthase and catechol oxidase was studied and the obtained results demonstrated promising oxidase‐like activity of the present CuII‐base complexes. Kinetic measurements were also performed to identify the potential catalytic pathways of the studied oxidation processes. The type of the counter‐anion included in the complexes significantly controls the structural features and the catalytic properties.

A new series of MnII and FeIII chelates containing pyridine and phenolate‐based ligands was synthesized by treating the metal salt in ethanol with the Schiff‐bases, which were formed in situ. Analytical (C, H, N, and M), thermal analysis (thermogravimetric analysis & differential thermogravimetric), and spectroscopic techniques (IR, UV–Vis, ESR) in addition to molar conductance and magnetic measurements were employed to characterize the prepared metal chelates. Mono‐nuclear metal complexes, with N5 donor containing pentadentate Schiff‐base ligands were obtained. In addition, two dibridged homobinuclear iron(III) complexes with N4O donors containing phenolate‐based ligand were successfully isolated. Six‐coordinate complex species in an octahedral environment is proposed for both MnII and FeIII metal complexes. The density function theory study was used to optimize the geometrical shapes of three of the existing metal complexes and to identify some global reactivity descriptors. In addition, spectral data of PXRD with Expo 2014's structural solution software were utilized in the structural illustration of a representative MnII and FeIII complexes. Aerobic catalytic oxidation of 4‐tert‐butylcatechol (4‐TBCH2) and o‐aminophenol under catalytic conditions was studied by using the present manganese(II) and iron(III) complexes. The synthesized MnII and FeIII chelates exhibited a promising catalytic activity and probable catalytic sequences have been discussed.

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