Enhancement with Hirshfeld surface analysis of structural, electrical, dielectric and luminescent performance of two bioactive V-substituted polytungstates

Maalaoui, Ahlem; Pérez, Olivier; Rzaigui, M.; Akriche, Samah

doi:10.1016/j.jallcom.2016.10.231

Cited by 8 publications

(8 citation statements)

References 57 publications

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“…These emissions are referred to the π → π* and n → π* transitions observed within 2-amino-6-methylpyridinum cations in addition to ML (metal–ligand) charge transfer V/W → O, which have already been detected by UV–visible spectroscopy. These results are in agreement with the literature. − …”

Section: Resultssupporting

confidence: 93%

“…Notably, the two vanadium cations are disordered among all the metallic sites in the whole Lindqvist anion. Each metal site is statistically occupied by 2/3 W and 1/3 V, similarly to the same materials previously described. ,,,, The well-known polyoxidoanion [V 2 W 4 O 19 ] 4– shaped by six distorted octahedra sharing edges is isostructural with the [M 6 O 19 ] 2– isopolyanion. , The geometric characteristics of the two MO 6 octahedra of the asymmetric unit are grouped in Table S1.…”

Section: Resultsmentioning

confidence: 99%

“…Nowadays, the synergistic effect of mixed metal facilitates the close surfaces to powerfully connect with other species, especially, transition metal complexes and organic cations, being potent materials with a set of scientific patent and functional claims in optical, electrical, and biological fields, − namely, two wide-band gap semiconductors (H2pip) 2 [V 2 W 4 O 19 ]·4H 2 O ( E g = 3.92 eV) and (H2pipEtOH) 2 [V 2 W 4 O 19 ]·4H 2 O ( E g = 3.72 eV), which are previously reported and specified by their promising antibacterial and antifungal activities as well as their higher dielectric constants …”

Section: Introductionmentioning

confidence: 99%

“…72 eV), which are previously reported and specified by their promising antibacterial and antifungal activities as well as their higher dielectric constants. 24 Herein, we focus on the correlation between the experimental and theoretical studies of a novel disubstituted vanadotungstate based on 2-amino-6-methylpyridinium cations. For this reason, X-ray diffraction and spectroscopic measurements are combined with density functional theory (DFT) to enhance with Hirshfeld surface analysis and its structural, optical, and electrical properties.…”

Section: ■ Introductionmentioning

confidence: 99%

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Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Maalaoui,

Agwamba,

Louis

et al. 2023

Inorg. Chem.

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In the current work, a novel vanadotungstate compound, (C 6 H 9 N 2 ) 4 [V 2 W 4 O 19 ]•2H 2 O (1), is isolated by a simple stepwise synthesis method and characterized by a combined experimental and computational study. Molecular docking is conducted for the first time for this kind of substituted Lindqvist polyoxometalates to elucidate for potential antidiabetic activity. Hence, the modeling results revealed a significant docking score of the reported compound to bind to the active sites of α-glucosidase with the lowest binding energy of −5.7 kcal/mol, where the standard drug acarbose (ACB) had −4.6 kcal/mol binding energy. The stability of binding was enhanced by strong H-bonding, van der Waals, and electrostatic interactions occurring in the threedimensional (3D) supramolecular network of polyanionic vanadotungstate subunits templated with organic moieties as shown by X-ray diffraction and Hirshfeld analyses. Furthermore, density functional theory (DFT) calculations supported with photophysical measurements are also discussed to predict the most chemical and biological reactivity. In this view, the complete description of electronic and biological features of (1) is enhanced by determination of the highest occupied molecular orbital (HOMO)/least unoccupied molecular orbital (LUMO) energy, electronic density, ionization potential, electron affinity, etc. These chemical descriptors, intermolecular interactions, docking score, and binding free energy estimation are essential in understanding the reactivity of this bioactive compound offering potential inhibition of the α-glucosidase enzyme.

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Section: Resultssupporting

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Maalaoui,

Agwamba,

Louis

et al. 2023

Inorg. Chem.

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“…The peak at 950 cm −1 is attributed to W=O groups while the bands at 781, 585 and 474 cm −1 are assigned to M-O bonds (M=V or W). The band at 1080 cm −1 can be ascribed W-O and W-O-W vibrations [47,48].…”

Section: Characterization Of Adsorbentmentioning

confidence: 99%

Hydrothermal Synthesis and Characterization of K7V5W8O40·12H2O: Application to Rhodamine B Removal by Adsorption/Photocatalysis

et al. 2020

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The vanadotungstate K 7 V 5 W 8 O 40 •12H 2 O synthesized by hydrothermal route at 453 K was reported for the first time. The compound crystallizing in a Keggin type structure was characterized by powder X-ray diffraction, FTIR spectroscopy and UV-Vis diffuse reflectance; it was successfully tested for the removal of Rhodamine B (Rh B). The effects of contact time, initial concentration and pH were investigated. The adsorption capacity reached ~ 40% in aqueous solution within 16 h. Pseudo-first-order, pseudo-second-order, Elovich and intra-particle diffusion models were applied to fit the experimental data. The pseudo-second-order was the best to describe the adsorption. The equilibrium isotherms were also analyzed by different models. Negative free enthalpy (ΔG) suggested that adsorption Rh B is spontaneous. The positive enthalpy (ΔH) entropy (ΔS) indicated endothermic process with an increase in the randomness of the solid/liquid interface. The compound showed 42% degradation of the remaining concentration after 4 h exposure to solar radiation.

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Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds

Harchani

Haddad

2018

Theor Chem Acc

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Enhancement with Hirshfeld surface analysis of structural, electrical, dielectric and luminescent performance of two bioactive V-substituted polytungstates

Cited by 8 publications

References 57 publications

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Hydrothermal Synthesis and Characterization of K7V5W8O40·12H2O: Application to Rhodamine B Removal by Adsorption/Photocatalysis

Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds

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