The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C<sub>3</sub>N<sub>4</sub>) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

Nelson, Favour A.; Louis, Hitler; Benjamin, Innocent; A. Timothy, Rawlings

doi:10.1039/d3ra06885d

Cited by 5 publications

(1 citation statement)

References 102 publications

(102 reference statements)

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“…DFT calculations were employed in this study to provide additional mechanistic insights into the catalytic ozonation process. The complete crystal structures of MIL-88B (101) and 4F-MIL-88B (101) were established, and the single-point energies of the complexes were computed using the ωB97XD density functional and def2-SVP basis set , following optimization. In plane-wave-based calculation of the overall binding energy value under solvation, there is no requirement to factor in basis-set superposition errors .…”

Section: Methodsmentioning

confidence: 99%

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Kong,

Ma,

Garg

et al. 2024

Environ. Sci. Technol.

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An industrially viable catalyst for heterogeneous catalytic ozonation (HCO) in water purification requires the characteristics of good dispersion of active species on its surface, efficient electron transfer for ozone decay, and maximum active species utilization. While metal−organic frameworks (MOFs) represent an attractive platform for HCO, the metal nodes in the unmodified MOFs exhibit low catalytic activity. Herein, we present a perfluorinated Fe−MOF catalyst by substituting H atoms on the metalated ligands with F atoms (termed 4F-MIL-88B) to induce structure evolution. The Lewis acidity of 4F-MIL-88B was enhanced via the formation of Fe nodes, tailoring the electron distribution on the catalyst surface. As a result of catalyst modification, the rate constant for degradation of the target compounds examined increased by ∼700% compared with that observed for the unmodified catalyst. Experimental evidence and theoretical calculations showed that the modulated polarity and the enhanced electron transfer between the catalyst and ozone molecules contributed to the adsorption and transformation of O 3 to • OH on the catalyst surface. Overall, the results of this study highlight the significance of tailoring the metalated ligands to develop highly efficient and stable MOF catalysts for HCO and provide an in-depth mechanistic understanding of their structure−function evolution, which is expected to facilitate the applications of nanomaterial-based processes in water purification.

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Section: Methodsmentioning

confidence: 99%

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Kong,

Ma,

Garg

et al. 2024

Environ. Sci. Technol.

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Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment

Sifuna,

Omwoma,

Lagat

et al. 2024

J Mol Model

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Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics – An overview

Krishna,

Suvilal,

Vamadevan

et al. 2024

Journal of Molecular Liquids

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The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

Cited by 5 publications

References 102 publications

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment

Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics – An overview

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The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

Cited by 5 publications

References 102 publications

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Tailored Metal–Organic Frameworks for Water Purification: Perfluorinated Fe–MOFs for Enhanced Heterogeneous Catalytic Ozonation

Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment

Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics – An overview

Contact Info

Product

Resources

About

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective