{
  "abstract": "The geometric, electronic, spectroscopic, adsorption, and reactive properties of C12-(CO)n (n = 2, 4, 6) were systematically investigated using density functional theory at the ωB97XD/def2-TZVP level. All three molecules adopt planar structures with pronounced bond length alternation along the C12 skeleton. Multi-index bonding analyses reveal significant π-electron localization at short C–C bonds rather than full-ring delocalization. As the number of OCCO fusion units increases, molecular symmetry evolves from C2v to D2h and further to D3h. Aromaticity assessments using AV1245, HOMA, FLU-π, and ELF-π consistently indicate the absence of global aromaticity; OCCO fusion primarily disrupts πin delocalization while leaving πout conjugation comparatively less affected. Simulated UV-Vis spectra show that increasing OCCO units shifts the dominant absorption band toward the ultraviolet region, with low-energy excitations confirmed as locally excited states dominated by charge redistribution within the C12 ring. vdW potential calculations disclose an anomalous adsorption strength sequence for light noble gases (He > Ne), and it is contrary to the counterpoise-corrected interaction energy results. Local electron attachment energy (LEAE) and orbital-weighted dual descriptor (OWDD) jointly demonstrate that the intrinsic electron-accepting reactivity follows C12-(CO)6 > C12-(CO)4 > C12-(CO)2, qualitatively consistent with LUMO energy lowering yet modulated by electron-attachment relaxation effects. This work provides theoretical insights into the structure–bonding–reactivity relationships of OCCO-fused carbon macrocyclic systems.",
  "abstract_shown": true,
  "affiliations": [
    "School of Materials and Chemical Engineering, West Anhui University, Lu’an 237012, China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Xin Chen",
      "orcid": "0000-0003-4266-0245"
    },
    {
      "affs": [
        0
      ],
      "name": "Pei-Pei Li"
    },
    {
      "affs": [
        0
      ],
      "name": "Guang-Nian Xu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8gsk5gqanmxek.bib",
  "cited_by": 0,
  "doi": "10.3390/nano16191254",
  "fulltext_url": null,
  "id": "8gsk5gqanmxek",
  "issns": [
    "2079-4991"
  ],
  "landing_url": "https://www.mdpi.com/2079-4991/16/19/1254",
  "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",
      "1605|Synthesis and Properties of Aromatic Compounds"
    ]
  ],
  "openalex": "W7220455543",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-03",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/8gsk5gqanmxek.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:45Z",
      "native_id": "10.3390/nano16191254",
      "source": "crossref",
      "url": "https://www.mdpi.com/2079-4991/16/19/1254"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Synthesis and Properties of Aromatic Compounds",
      "subfield": "organic"
    }
  ],
  "title": "Structural, Aromatic, Optical and Reactive Features of C12-(CO)n (n = 2, 4, 6): A DFT Study",
  "title_text": "Structural, Aromatic, Optical and Reactive Features of C12-(CO)n (n = 2, 4, 6): A DFT Study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:45Z",
  "url": "https://research.draconitic.com/paper/8gsk5gqanmxek",
  "venue": "Nanomaterials",
  "versions": []
}