Synthesis, crystal structure, photoluminescence, and DFT studies of bis(1,10-phenanthroline)di(κ2OO′ nitrato)cadmium(II) [Cd(phen)2(NO3)2]

Sanotra, Sumit; Gupta, Rani; Gupta, Ujval; Khajuria, Yugal; Sheikh, Haq Nawaz

doi:10.1016/j.saa.2014.03.092

Cited by 7 publications

(1 citation statement)

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“…Quantum chemistry emerges as a reliable tool to predict ionophore properties of organic compounds. Indeed, the investigation of interactions between metallic cations and organic compounds has attracted huge interest in the last few decades, where an important activity has been developed by means of computational chemistry. − In many studies, the theory has been combined with experiments, typically carried out with mass spectrometry techniques. − The nature of the metal ion–molecule interaction, the reactivity of the new compounds, and the change in structural and spectroscopic properties of the organic molecules upon ion complexation are among the most important aspects investigated in these studies.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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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.

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