{
  "abstract": "Hydrogen fluoride (HF) is a hazardous industrial gas, motivating molecular strategies for its capture and detection. Dispersion-corrected density functional theory was used to examine HF adsorption on O-, N-, S-, P-, ON-, and SN-containing benzofused oligomers with 2,5-, 2,6-, and 4,7-connectivities. Mixed-heteroatom ON and SN motifs exhibited stronger adsorption than single-heteroatom analogues, a trend retained after counterpoise adjustment for the monomeric complexes and supported by QTAIM analysis. Heteroatom composition and connectivity generally affected adsorption more strongly than oligomer length. The 2,5-ON and 2,6-SN series showed diminishing adsorption-energy changes upon chain extension, whereas the shorter 4,7 series was not regarded as chain-length converged. Among selected systems, 2,5-ON maintained nearly linear N···H–F geometries, 4,7-ON exhibited pronounced electrostatic-potential separation, and 2,6-SN showed the largest F–H vibrational redshift. Changes in charge distribution, dipole moment, polarizability, and electrostatic potential indicated localized polarization responses, with comparatively modest frontier-orbital effects. Arrhenius-based recovery times decreased with increasing temperature but constitute model-dependent estimates, not experimental evidence of reversibility. Because these results derive from isolated finite oligomers, validation using extended models and competitive adsorption under humid conditions remains necessary.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "name": "Bahare Noohi"
    },
    {
      "name": "Mohammad-Javad Shahnoorian"
    },
    {
      "name": "Masoud Arabieh"
    },
    {
      "name": "Mansour Zahedi",
      "orcid": "0000-0002-2903-9043"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/594v8j79ef10m.bib",
  "cited_by": 0,
  "doi": "10.1038/s41598-026-76835-9",
  "fulltext_url": null,
  "id": "594v8j79ef10m",
  "issns": [
    "2045-2322"
  ],
  "landing_url": "https://www.nature.com/articles/s41598-026-76835-9",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1606|Crystallography and molecular interactions"
    ]
  ],
  "openalex": "W7223041052",
  "pdf_url": "https://www.nature.com/articles/s41598-026-76835-9_reference.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": "Springer Science and Business Media LLC",
  "ris": "https://research.draconitic.com/paper/594v8j79ef10m.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:31Z",
      "native_id": "10.1038/s41598-026-76835-9",
      "source": "crossref",
      "url": "https://www.nature.com/articles/s41598-026-76835-9"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Crystallography and molecular interactions",
      "subfield": "physical"
    }
  ],
  "title": "Heteroatom–connectivity engineering of benzofused oligomers for hydrogen fluoride capture",
  "title_text": "Heteroatom–connectivity engineering of benzofused oligomers for hydrogen fluoride capture",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:31Z",
  "url": "https://research.draconitic.com/paper/594v8j79ef10m",
  "venue": "Scientific Reports",
  "versions": []
}