ArticleRSC advances2026
Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework.Journal of computer-aided molecular design · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The growing occurrence of pharmaceutical contaminants in aquatic systems has intensified the demand for advanced nanostructured materials capable of selective adsorption and removal of such pollutants. Paracetamol, a commonly used analgesic and antipyretic drug, is frequently detected in wastewater and poses severe ecological and health risks when accumulated in the water bodies and the soil. In this study, density functional theory (DFT) calculations were employed to investigate the structural, electronic, and adsorption behaviors of phosphorus (P), sulfur (S), and silicon (Si) doped COF-PEDOT frameworks for paracetamol adsorption. All geometries were optimized using the PBE0-D3/6-311G(d) basis set. The optimized structures exhibited minimal distortion after adsorption, indicating stable interactions between the adsorbate and the doped surfaces. Density of states (DOS) analysis revealed that heteroatom incorporation enhanced the electronic activity and reactivity of the complexes, while frontier molecular orbital (FMO) analysis showed a notable narrowing of the energy gap, confirming improved electron transfer capability. The ionization potential values (5.29-5.44 eV) remained within the range of moderately stable adsorbents. Natural bond orbital (NBO) analysis indicated that phosphorus doping produced the highest orbital stabilization energies, suggesting stronger donor-acceptor interactions. Adsorption energy calculations yielded negative values for all systems, confirming exothermic and thermodynamically favorable adsorption processes. Furthermore, quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses demonstrated the presence of weak but stable van der Waals and hydrogen-bond interactions governing paracetamol adsorption. The results demonstrate that tailored heteroatom doping can effectively tune the electronic and adsorption characteristics of COF-PEDOT frameworks. The P-, S-, and Si-doped systems exhibit enhanced sensitivity, stability, and reversibility, making them promising candidates for the selective adsorption of paracetamol from pharmaceutical contaminants in aquatic environments.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.