Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen.
Adsorption
Covalent organic framework
DFT calculations
Ibuprofen
Oxo-triarylmethyl
Transition metal-doped
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
Jan 2024
Jan 2024
Historique:
received:
19
08
2023
revised:
01
10
2023
accepted:
02
10
2023
medline:
27
11
2023
pubmed:
14
10
2023
entrez:
13
10
2023
Statut:
ppublish
Résumé
Emerging environmental contaminants have become a crucial environmental issue because of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti-inflammatory drug, is frequently detected in water sources. Therefore, its removal using various adsorbents has drawn great interest. Herein, the structural, electronic, energetic, and optical properties of pristine oxo-triarylmethyl (oxTAM) and transition metal-doped oxo-triarylmethyl (TM@oxTAM, TM = Sc, Ti, V, Cr, and Mn) for adsorption of the IBU drug were investigated using density functional theory (DFT) calculations implemented in Gaussian and VASP codes. Frontier molecular orbital (FMO), density of states (DOS), and electronic band structure results demonstrated that transition metal-doped oxTAM causes a significant reduction in the energy band gap (E
Identifiants
pubmed: 37832342
pii: S1093-3263(23)00245-0
doi: 10.1016/j.jmgm.2023.108647
pii:
doi:
Substances chimiques
Ibuprofen
WK2XYI10QM
Environmental Pollutants
0
Transition Elements
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
108647Informations de copyright
Copyright © 2023 Elsevier Inc. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.