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

Detection and removal of metal ion contaminants have attracted great interest due to the health risks that they represent for humans wildlife. Among proposed compounds developed these purposes, thiourea derivatives been shown as quite efficient chelating agents cations heavy components high-selectivity sensors. Understanding nature metal–ionophore activity is thus high relevance. We present a theoretical study on interaction between substituted thioureas cations, namely, Cd2+, Hg2+, Pb2+. Two substituent groups chosen: 2-furoyl m-trifluoromethylphenyl. Combining density functional theory simulations with wave function analysis techniques, we metal–thiourea characterize bonding properties. Here, it how N,N?-disubstituted derivative has strong affinity through cation–hydrogen interactions, its greater oxidizing capacity.