Synergy effects in heavy metal Ion chelation with aryl- and aroyl-substituted thiourea derivatives
| Autor: | Ransel Barzaga, Lucia Lestón-Sánchez, O. Estévez-Hernández, Sergio Díaz-Tendero, Fernando Aguilar-Galindo |
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| Přispěvatelé: | UAM. Departamento de Química |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Chemistry
Aryl Substituent Química Thiourea derivatives Combinatorial chemistry Inorganic Chemistry Metal chemistry.chemical_compound Heavy metal Derivative (finance) Thiourea visual_art Oxidizing agent visual_art.visual_art_medium Chelation Density functional theory Physical and Theoretical Chemistry Metal ions Ion |
| Zdroj: | Biblos-e Archivo. Repositorio Institucional de la UAM instname |
| DOI: | 10.1021/acs.inorgchem.1c01068 |
| Popis: | 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, Cd2+, Hg2+, and Pb2+. Two substituent groups have been chosen: 2-furoyl and m-trifluoromethylphenyl. 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 Hg2+, through cation-hydrogen interactions, due to its greater oxidizing capacity R.B. acknowledges Fundación Carolina, Spain, for a Ph.D. fellowship. This work was partially supported by the MICINN, Spanish Ministry of Science and Innovation, project PID2019-110091GB-I00 and the “María de Maeztu” Program for Centers of Excellence in R&D (CEX2018-000805-M) |
| Databáze: | OpenAIRE |
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