Synergy Effects in Heavy Metal Ion Chelation with Aryl- and Aroyl-Substituted Thiourea Derivatives

Abstract

Detection and removal of metal ion contaminants have attracted great interest due to the health risks that they represent for humans and wildlife. Among the proposed compounds developed for these purposes, thiourea derivatives have been shown as quite efficient chelating agents of metal cations and have been proposed for heavy metal ion removal and for components of high-selectivity sensors. Understanding the nature of metal−ionophore activity for these compounds is thus of high relevance.We present a theoretical study on the interaction between substituted thioureas and metal cations, namely, Cd 2+ , Hg 2+ , and Pb 2+ . Two substituent groups have been chosen: 2-furoyl and mtrifluoromethylphenyl. Combining density functional theory simulations with wave function analysis techniques, we study the nature of the metal−thiourea interaction and characterize the bonding properties. Here, it is shown how the N,N′-disubstituted derivative has a strong affinity for Hg 2+ , through cation−hydrogen interactions, due to its greater oxidizing capacity.

Confirming the Molecular Basis of the Solvent Extraction of Cadmium(II) Using 2-Pyridyl Oximes through a Synthetic Inorganic Chemistry Approach and a Proposal for More Efficient Extractants

“…Organic matter and heavy toxic metals are the main pollutants of wastewaters, the threat from the latter being more serious [ 1 , 2 , 3 , 4 , 5 , 6 ]. This is due to the non-biodegradable and non-decomposable nature of the toxic metals, making the development of efficient approaches for their removal and uptake extremely important [ 7 ]. Methods in action involve chemical precipitation, microbial treatment, electrodeposition, reverse osmosis, physical/chemical adsorption and solvent extraction [ 1 , 8 , 9 , 10 , 11 , 12 ].…”

The Activity of Gamma Irradiated Poly (Thiourea–Formaldehyde) Resin against Aquatic Microbes and Cytotoxic Activity

“…Coordinated polymers were widely synthesized using thiourea and its derivatives such as bidentate ligands due to the special chemical structure of thiourea. These properties of the polymeric complexes formed qualify the material to be used in a wide range of applications (Barzaga et al, 2021). These applications include catalysts, semiconductors, and thermal insulator coatings in aircraft and space industries, among others (Liu et al, 2022).…”

Infrared Spectral Fingerprint of Neutral and Charged Endo- and Exohedral Metallofullerenes

“…The former analysis permits the extraction of the kinetic (G), potential (V ), and total (H = G + V ) energy densities, with V and G always negative and positive, respectively (Cremer & Kraka 1984;Bader 1990). By employing the |V|/G ratio, it is possible to determine the bonding type according to the formula that |V|/G < 1 indicates a pure ionic bond, while |V|/G > 2 corresponds to a pure covalent bond and 1 > |V|/G > 2 indicates a bond in between (Zabardasti et al 2017;Barzaga et al 2021). The bond strength is identified by the amount of electron density (ρ) in the internuclear region of a bond.…”