Structural and theoretical studies on copper(II) and zinc(II) complexes with a 9-anthraldehyde-derived thiosemicarbazone

Aguirre, Andrea R.; Parrilha, Gabrieli L.; Louro, Sônia R.W.; Alves, Odivaldo C.; Diniz, Renata; Durval, Fabricio; Rocha, Willian R.; Beraldo, Heloísa

doi:10.1016/j.poly.2022.115724

Cited by 6 publications

(2 citation statements)

References 36 publications

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“…The structure with the lowest energy is the global minimum (GM) structure of the cluster. The PBE0/def2−TZVP method [ 38 , 39 ] has been widely used in zinc compounds [ 40 , 41 , 42 , 43 , 44 ]. The structures of (ZnS) n Hg, (ZnS) n HgCl, and (ZnS) n HgCl 2 clusters have been obtained based on the GM structures of (ZnS) n .…”

Section: Methodsmentioning

confidence: 99%

Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Tian

Song

2023

Molecules

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In this study, the density functional theory is used to study the ability of (ZnS)n clusters to remove Hg0, HgCl, and HgCl2 and reveals that they can be absorbed on (ZnS)n clusters. According to electron localization function (ELF) and non−covalent interactions (NCI) analyses, the adsorption of Hg0 on (ZnS)n is physical adsorption and the adsorption ability of (ZnS)n for removing Hg0 is weak. When (ZnS)n adsorbs HgCl and HgCl2, two new Hg−S and Zn−Cl bonds form in the resultant clusters. An ELF analysis identifies the formation of Hg−S and Zn−Cl bonds in (ZnS)nHgCl and (ZnS)nHgCl2. A partial density of states and charge analysis confirm that as Hg0, HgCl, and HgCl2 approach (ZnS)n clusters, atomic orbitals in Hg and Zn, Hg and S, as well as Zn and Cl overlap and hybridize. Adsorption energies of HgCl and HgCl2 on (ZnS)n clusters are obviously bigger than those of Hg0, indicating that HgCl and HgCl2 adsorption on (ZnS)n clusters is much stronger than that of Hg0. By combining ELF analysis, NCI analysis, and adsorption energies, the adsorption of HgCl, and HgCl2 on (ZnS)n clusters can be classified as chemical adsorption. The adsorption ability of (ZnS)n clusters for removing HgCl and HgCl2 is higher than that of Hg0.

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Section: Methodsmentioning

confidence: 99%

Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Tian

Song

2023

Molecules

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“…There are also examples of isomers, polymorphs, and also mercury complexes with different conformations of ligands . The choice of the ligand is based on the extensive literature on thiosemicarbazide derivatives showing wide ranges of structures and the ability to form four coordinated complexes with structural variation . Besides these, fluorescence modulation by such a ligand and also the detection of mercury ions have attracted interest for environmental remediation .…”

Section: Introductionmentioning

confidence: 99%

E- or Z-Isomers Arising from the Geometries of Ligands in the Mercury Complex of 2-(Anthracen-9-ylmethylene)-N-phenylhydrazine Carbothioamide

Nath,

Baruah

2023

ACS Omega

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An anionic mercury(II) complex of 2-(anthracen-9-ylmethylene)-N-phenylhydrazine carbothioamide (HATU) and two isomers of a neutral mercury(II) complex of the anion of the same ligand (ATU) were reported. The anionic complex [Hg(HATU) 2 Cl 2 ]·CH 2 Cl 2 had a monodentate HATU ligand (a neutral form of the ligand) and chloride ligands. The two conformational isomers were of the neutral mercury(II) complex Hg(ATU) 2 ·2DMF. The two isomers were from the E or Z geometry of the ligands across the conjugated CN–NC–N scaffold of the coordinated ligand. The two isomers of the complex were independently prepared and characterized. The spectroscopic properties of the isomers in solution were studied by 1H NMR as well as fluorescence spectroscopy. Facile conversion of the E-isomer to the Z-isomer in solution was observed. Density functional theory (DFT) calculations revealed that the Z-isomer of the complex was stable compared to the E-isomer by an energy of 14.35 kJ/mol; whereas, E isomer of the ligand was more stable than Z isomer by 8.37 KJ/mol. The activation barrier for the conversion of the E-isomer to the Z-isomer of the ligand was 167.37 kJ/mol. The role of the mercury ion in the conversion of the E-form to the Z-form was discussed. The mercury complex [Hg(HATU) 2 Cl 2 ]·CH 2 Cl 2 had the E-form of the ligand. Distinct photophysical features of these mercury complexes were presented.

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Cobalt(II), nickel(II), palladium(II) and zinc(II) metallothiosemicarbazones: Synthesis, characterization, X-ray structures and biological activity

Çakmakçı

Subaşı

Öztürk

et al. 2023

Inorganica Chimica Acta

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Structural and theoretical studies on copper(II) and zinc(II) complexes with a 9-anthraldehyde-derived thiosemicarbazone

Cited by 6 publications

References 36 publications

Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

E- or Z-Isomers Arising from the Geometries of Ligands in the Mercury Complex of 2-(Anthracen-9-ylmethylene)-N-phenylhydrazine Carbothioamide

Cobalt(II), nickel(II), palladium(II) and zinc(II) metallothiosemicarbazones: Synthesis, characterization, X-ray structures and biological activity

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