Impact of coordination ability of the selected anions on tuning the structure of Hg(II) complexes constructed from a neutral dithione ligand: Iodine uptake and DFT theoretical studies

SO2-Driven In Situ Formation of Superstable Hg3Se2Cl2 for Effective Flue Gas Mercury Removal

“…Among them, the valence electron of the Se element is more convenient for the transition of electrons to empty Hg p orbitals, promoting a higher possibility of forming Hg-Se-Cl molecules. 24 Further, in order to study the effect of chalcogenide-HgCl and Cl-HgCl on the valence electron energy level, we calculated the work functions of different mercury compounds. The work function of solid materials is simply defined as the minimum thermodynamic work required to transfer electrons from the Fermi level to the vacuum level.…”

“…Theoretically, the gaps between the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energies in the frontier orbitals for O, S, Se, and Cl elements were 32.40, 24.70, 18.61, and 26.55 eV, respectively, based on DFT calculations (Figure a). Among them, the valence electron of the Se element is more convenient for the transition of electrons to empty Hg p orbitals, promoting a higher possibility of forming Hg-Se-Cl molecules . Further, in order to study the effect of chalcogenide-HgCl and Cl-HgCl on the valence electron energy level, we calculated the work functions of different mercury compounds.…”

Important Counteranion Effect on Adsorption Efficacity of Hydrogen Sulfide by Silver(I)-Dithione Coordination Polymers

“…The dithione ligands are capable to generate coordination networks with coinage metal salts such as silver­(I) and gold­(I), but also with other metal ions, such as cadmium­(II) and mercury­(II), which have demonstrated the ability to capture organic pollutants, inorganic toxins, including iodine and heavy metals. − In these cases, the counteranion can be halides, pseudohalides, trifluoroacetate, perchlorate, dichromate, nitrate, or a mixture of these anions. Recently, the R­(CS)–(CH 2 ) m –(SC)­R ligands ( m = 2, 5) has been used to construct various coordination networks, which demonstrated the capacity to selectively capture and separate gases. , The general conclusion resulting from these investigations, and therefore the intrinsic characteristics of these coordination networks, are inherently a function of the metal ion and its corresponding counteranion, as well as the number of methylene groups within the chain, m. However, the list of coordination networks investigated so far appears to be rather heterogeneous comparative to the rather rich thioether counter-parts. , This paucity precludes reliably establishing structure–property trends, and thus the reasons rationalizing the experimental outcomes.…”

New Hg(ii) coordination polymers based on a thioimidazole ligand with good performance to detoxify Hg(ii) and reversibly capture iodine

“…[44][45][46] On the other hand, despite the unique properties of sulfur based compounds in the capture of iodine, there are few investigations of iodine removal by sulfur based COFs, MOFs and CPs, so there is still a long way to go. [47][48][49][50] In light of these pieces of information and the exploration of our previous work on sulfur coordination polymers for the removal of iodine, in the current paper we have synthesized three novel Hg-CPs based on a sulfur containing Ls ligand [Ls = 1,1-bis(3-methyl-4-imidazoline-2-thione)methane]. Considering that the liver has the main function in detoxification in the human body, we have also studied the cytoprotective effects of the title ligand against mercury chloride toxicity using the MTT assay.…”