Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations

Al‐Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma

doi:10.1016/j.comptc.2021.113497

Cited by 22 publications

(6 citation statements)

References 30 publications

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“…This is also evident from the Raman spectra (Fig. S2) in which in the nger print regions maximum enhancements are for VLA-MCs clusters due to SERS effects [44,49]. Most of the modes are enhanced in complexes due to the interaction between VLA and nanocages.…”

Section: Solvation Energiesmentioning

confidence: 57%

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DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Al‐Otaibi

Mary²,

Mary³

2022

J Mol Model

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Using density functional theory, the adsorption of valproic acid onto the surface of fullerene-like nanocages was investigated. Valproic acid interact the nanocages through the carboxylic group with energies of -144.14, -109.71, -105.22 and -84.96 kcal/mol. The FMOs energy levels were considerably altered upon adsorption, resulting in a reduction in energy gap and increase in electrical conductivity. This suggests that nanocages could be used as sensors as well as options for drug administration in biological systems. Solvation effects in water are also reported.

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Section: Solvation Energiesmentioning

confidence: 57%

“…The frequencies of all systems are positive, indicating that the examined VLA-MC clusters studied occur naturally[44][45][46][47][48].…”

mentioning

confidence: 99%

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Al‐Otaibi

Mary²,

Mary³

2022

J Mol Model

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“…This is also evident from the Raman spectra (Fig. S2) in which in the nger print regions maximum enhancements are for Au/Cu-DPMO clusters due to SERS effects [78,79].…”

Section: Solvent Effectsmentioning

confidence: 84%

Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

Al‐Otaibi

Mary²,

Mary³

et al. 2022

Struct Chem

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Interaction of an oxadiazole derivative with Ag/Au/Cu and graphene quantum dots with different solvents is reported theoretically. The adsorption energy is maximum for Cu6 cluster and minimum for Ag6 cluster. The asymmetric charge redistribution between DPMO and M 6 s produces an improvement in dipole moment values. The decrease in energy gaps of complexes increased conductivity and metal clusters can be used as a drug sensor. The solvation energies are higher negative in solvent media than in the gaseous media, indicating an enhancement in solvent medium's stability.Wavefunction studies show that there exist signi cant noncovalent interactions between metal clusters and oxadiazole that facilitates cluster formation. DPMO is found to form stable clusters with graphene which is evident from the enhancement of Raman activity of the system through SERS also enabling it for sensing DPMO in a mixture.

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“…AgNPs with an average diameter of 4.18 nm (Figure ) should have about 2200 Ag atoms per particle . However, a cluster size of 4-Ag atoms dispersed on a semiconductor material should be sufficient to determine the adsorption energies between 4-NP and Ag@α-TiP with relative accuracy. , Ag atoms bind to the α-TiP lattice mainly through O atoms in the −P(OH)O 3 groups. Binding configurations for 4-NP and 4-NP – on the model catalyst, Ag 4 @α-TiP, were investigated using the DFT method.…”

Section: Resultsmentioning

confidence: 99%

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Thanthrige

Baltrušaitis

Palliyaguru

et al. 2022

Ind. Eng. Chem. Res.

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A simple hydrothermal method was developed for the synthesis of Ag supported on α-titanium bismonohydrogen orthophosphate monohydrate, Ag@α-Ti(HPO4)2·H2O (Ag@α-TiP), using ilmenite (FeTiO3) mineral sand. The prepared nanoparticles (NPs) were characterized using powder X-ray diffraction, high-resolution transmission electron microscopy, energy-dispersive spectroscopy, X-ray photoelectron spectroscopy, and diffuse-reflectance spectroscopy. The catalytic efficiency of Ag@α-TiP NPs in the reduction of 4-nitrophenol (4-NP) to 4-aminophenol with sodium borohydride (NaBH4) in the presence/absence of ultraviolet–visible (UV–vis) radiation was examined. The reduction rate increased when Ag@α-TiP was present in the reaction mixture. The catalytic efficiency was further enhanced when the reaction mixture was exposed to UV–vis light. An ab initio molecular dynamic approach, coupled with slab model density functional theory (DFT) calculations, was used to find the optimal geometry for the model catalyst Ag4@α-TiP. The formation enthalpies and binding geometries for 4-NP and 4-nitrophenolate ion (4-NP–) on Ag4@α-TiP were calculated using DFT.

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Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations

Cited by 22 publications

References 30 publications

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

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Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations

Cited by 22 publications

References 30 publications

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO4)2·H2O: Experimental and Computational Studies

Contact Info

Product

Resources

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Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies