Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, thermodynamic and kinetic studies

Nkungli, Nyiang Kennet; Tasheh, Stanley Numbonui; Fouégué, Aymard Didier Tamafo; Bine, Fritzgerald Kogge; Ghogomu, Julius Numbonui

doi:10.1016/j.comptc.2021.113174

Cited by 6 publications

(6 citation statements)

References 62 publications

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“…Finally, the isosurface of the AC and pollutant rings indicates a strong repulsion, shown in red. A Similar observation has been reported in previous adsorption studies involving aromatic compounds. , …”

Section: Resultssupporting

confidence: 90%

“…The optimization of the stable ground electronic state geometries, the calculations of the corresponding energies, harmonic frequencies, and thermodynamic properties were carried out using the B3LYP hybrid functional . This includes Becke’s parameter exchange functional (B3) , and the Lee, Yang, Parr (LYP) gradient-corrected correlation functional. − At first, the functional was applied in connection with the 6-31G basis set to obtain a preliminary description of the reaction pathways. The final results were obtained using the 6-31+G(d,p) basis set, which contains diffuse orbitals capable of describing long-range interactions. , To empirically consider a van der Waals (vdW) dispersion interaction involving adsorbate, pollutants, and water, we apply the B3LYP-GD3(BJ) functional.…”

Section: Computational Detailsmentioning

confidence: 99%

“…A Similar observation has been reported in previous adsorption studies involving aromatic compounds. 57,58 3.5. Adsorption of More Than One Molecule of Pollutants.…”

Section: Noncovalent Interaction Analysismentioning

confidence: 99%

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The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Adjal,

Timón,

Guechtouli

et al. 2023

J. Phys. Chem. A

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The density functional theory (DFT) is applied to theoretically study the capture and storage of three different nitro polycyclic aromatic hydrocarbons, 4-nitrophenol, 2-nitrophenol, and 9-nitroanthracene by activated carbon, with and without the presence of water. These species are pollutants derived from vehicle and industry emissions. The modeling of adsorption is carried out at the molecular level using a high-level density functional theory with the B3LYP-GD(BJ)/6-31+G(d,p) level of theory. The adsorption energies of polluting gases considered isolated and in a humid environment are compared to better understand the role of water. The calculations reveal different possible pathways involving the formation of chemical bonds between adsorbent and adsorbate on the formation of intermolecular van der Waals interactions. The negative adsorption energy on AC for the three species is obtained when they are treated individually and in mixture with H2O. The basis-set superposition error, estimated using the counterpoise correction, varies the adsorption energies by 2–13%. Dispersion effects were also taken into account. The adsorption energy ranges from −10 to −414 kJ/mol suggesting a diversity of pathways. The resulting analysis suggests three preferred pathways for capture. The main pathway is physical interaction due to π–π stacking. Other means are capture due to the formation of hydrogen bonds resulting from water adsorbed on the surface and the simultaneous adsorption of pollutant and water where water can act as a link that promotes adsorption. The thermodynamic properties give a clue to the most eco-friendly approaches for molecular adsorption.

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Section: Resultssupporting

confidence: 90%

Section: Computational Detailsmentioning

confidence: 99%

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The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Adjal,

Timón,

Guechtouli

et al. 2023

J. Phys. Chem. A

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“…The implicit solvation models are commonly performed with density functional theory (DFT) or higher level QM methods to obtain partition functions and energies of reactants and the transition state (TS). Prior studies − have demonstrated that the implicit models are able to describe the solvent effects on reaction barriers to a certain extent; however, the majority of the studies either lack direct comparison with experimental data or are limited to a single or a few reactions and solvents. Furthermore, implicit models are known to have some deficiencies as they do not consider local solvent–solute interactions. ,, …”

Section: Introductionmentioning

confidence: 99%

“…Implicit models treat solvents as a continuum medium with fixed properties, such as dielectric constant and macroscopic surface tension, and require less computational resource. Implicit methods like PCM, SMD, and COSMO (conductor-like screening model) have been used in several studies − to calculate free energies and rate constants of liquid phase reactions. The implicit solvation models are commonly performed with density functional theory (DFT) or higher level QM methods to obtain partition functions and energies of reactants and the transition state (TS).…”

Section: Introductionmentioning

confidence: 99%

Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods

Chung

Green

2023

J. Phys. Chem. A

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Many industrially and environmentally relevant reactions occur in the liquid phase. An accurate prediction of the rate constants is needed to analyze the intricate kinetic mechanisms of condensed phase systems. Quantum chemistry and continuum solvation models are commonly used to compute liquid phase rate constants; yet, their exact computational errors remain largely unknown, and a consistent computational workflow has not been well established. In this study, the accuracies of various quantum chemical and COSMO-RS levels of theory are assessed for the predictions of liquid phase rate constants and kinetic solvent effects. The prediction is made by first obtaining gas phase rate constants and subsequently applying solvation corrections. The calculation errors are evaluated using the experimental data of 191 rate constants that comprise 15 neutral closed-shell or free radical reactions and 49 solvents. The ωB97XD/def2-TZVP level of theory combined with the COSMO-RS method at the BP-TZVP level is shown to achieve the best performance with a mean absolute error of 0.90 in log10(k liq). Relative rate constants are additionally compared to determine the errors associated with the solvation calculations alone. Very accurate predictions of relative rate constants are achieved at nearly all levels of theory with a mean absolute error of 0.27 in log10(k solvent1/k solvent2).

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DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)

Adjal,

Guechtouli,

Timón

et al. 2025

Computational and Theoretical Chemistry

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Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, thermodynamic and kinetic studies

Cited by 6 publications

References 62 publications

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods

DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)

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