New mixed‐ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations

Abstract

Five new mixed ligand Fe(III) complexes, namely, [FeL1(acac)] (L1Fe), [FeL2(acac)] (L2Fe), [FeL3(acac)] (L3Fe), [FeL4(acac)] (L4Fe), and [FeL5(acac)] (L5Fe), were synthesized from the reaction of iron(III) acetylacetonate with [ONS] donor dibasic tridentate symmetrical bisthiocarbohydrazone ligands. Synthesized mixed ligand Fe(III) complexes were characterized with infrared spectra, UV‐Vis spectra, mass spectra, elemental analysis, magnetic susceptibility measurements, and thermogravimetric analysis. The molar conductance measurement in DMF solution confirmed that the complexes are nonelectrolytic. TGA analysis results showed that the thermal stability of the ligands and complexes was high. Antioxidant capacity and free radical scavenging activity of the mixed ligand Fe(III) complexes were investigated using CUPRAC and the DPPH radical scavenging method. Mixed ligand Fe(III) complexes showed higher antioxidant activity than ligands and reference compound. Popular conceptual density functional parameters like hardness, electrophilicity, dipole moment, and chemical potential for new ligands and their Fe(III) complexes were calculated and discussed. Chemical reactivity and stabilities of the studied chemical systems were analyzed with the help of well‐known electronic structure principles like maximum hardness principle (MHP), hard and soft acid–base (HSAB) principle, minimum polarizability principle, and minimum electrophilicity principle. L1Fe, which has the highest chemical hardness value, is the most stable complex according to MHP.

The Investigation of the Synthesis, Characterization, Molecular Docking, and Pharmacokinetic Properties of New Thiocarbohydrazones Based on Schiff Bases

“…26 58.02, 63.82, 65.13, and 61.56%, respectively. The TGA results were evaluated according to the literature [59][60][61]. Please refer to the supplementary material for further details.…”

A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

“…Here, E and N represents the total electronic energy and total number of the electrons of any chemical system, respectively. If one applies the finite differences approach to the mathematical relations given above, for the calculation of the aforementioned quantum chemical descriptors, the following simple formulae based on ground state ionization energy (I) and ground state electron affinity (A) of atoms, ions and molecules are obtained [10].…”

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular Docking Analysis

“…[15,16] Because of iron's low toxicity and cost, iron complexes in particular are emerging as promising catalysts. [17] Because of the frequent occurrence of mixed chelation in biological fluids, mixed ligand complexes play a significant role in biological and catalytic chemistry. [18][19][20] Mixed ligand complexes synthesis and characterization are becoming more and more important.…”