Design, Synthesis, and Multifunctional Applications of Metal Complexes Derived from Thiocarbohydrazones

Abstract The research article explores the chemistry of thiocarbohydrazones (TCHs) as versatile N,S-donor ligands capable of forming stable and structurally diverse metal complexes through their coordination with various metal ions, employing systematic synthetic methodologies that involve condensation reactions between thiocarbohydrazide and aldehydes or ketones, producing Schiff base derivatives with tunable steric and electronic properties to achieve optimal reactivity and functional versatility, while advanced characterization techniques such as IR spectroscopy, NMR spectroscopy, UV-Vis spectroscopy, X-ray crystallography, and molar conductivity measurements are utilized to elucidate the structural and electronic attributes of the synthesized complexes, revealing their potential in various domains, particularly catalysis, where metal-TCH complexes exhibit high catalytic efficiency in organic transformations like oxidation, reduction, and coupling reactions owing to their ability to stabilize reactive intermediates and modulate electronic environments, and in medicinal chemistry, where the biological activities of these complexes, including notable antimicrobial and anticancer properties, are studied in-depth, with focus on their interactions with DNA and proteins, highlighting their capacity to induce apoptosis in cancer cells or inhibit microbial growth, while the material science applications of these complexes are explored in the development of luminescent and semiconducting materials, with findings indicating favorable optical band gaps, charge transport properties, and dielectric behavior suitable for integration into advanced electronic devices, and the theoretical aspects, including density functional theory (DFT) calculations and molecular docking studies, provide insights into the stability, reactivity, and biological interactions of these complexes, complementing experimental findings and enabling the rational design of novel complexes tailored for specific applications, while limitations, such as incomplete understanding of structure-activity relationships and environmental impact, are identified as key areas for future research to bridge existing gaps, enhance scalability, and optimize the functional performance of these metal complexes, ultimately contributing to advancements in coordination chemistry, catalysis, biomedicine, and material science.