{
  "abstract": "Ternary B6C6N6 monocyclic compounds remain purely theoretical, with no experimental synthesis reported, and their behavior under external electric fields (EEFs) is largely unexplored. Taking the D3h-symmetric B6C6N6 isomer as a model, EEF-induced changes in geometry, bonding, electronic structure, excited-state properties, and reactivity were calculated at the ωB97XD/def2-TZVP level combined with TD-DFT (time-dependent density functional theory) and wavefunction analyses. As the EEF strength increases from 0 to 0.029 a.u. (−Fy direction), B6C6N6 undergoes a regular D3h→C2ν symmetry reduction, with the N10–N15 bond at −Fy EEF source elongated from 1.28 Å to 1.46 Å, the cavity diameter contracted from 4.065 to 1.201 Å, and the long axis length expanded from 7.631 Å to 9.843 Å, and charge displacement reaches 0.88 e at −0.029 a.u. The HOMO–LUMO gap narrows from 7.81 eV to 5.03 eV, and the lowest-energy absorption band red-shifts from 316.3 nm to 679.8 nm, with a transition from local to charge-transfer excitation. OWDD (orbital-weighted dual descriptor) and LEAE (local electron attachment energy) analyses imply that −Fy EEF spatially reshapes the reactive sites, with the LEAE value at preferred nucleophilic sites decreasing to −7.07 eV at −0.029 a.u. These results provide a theoretical basis for understanding and potentially regulating B6C6N6 isomers via EEFs.",
  "abstract_shown": true,
  "affiliations": [
    "School of Materials and Chemical Engineering, West Anhui University, Lu’an 237012, China",
    "Training Department, West Anhui University, Lu’an 237012, China"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Xin Chen",
      "orcid": "0000-0003-4266-0245"
    },
    {
      "affs": [
        1
      ],
      "name": "Li Yang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/40mc8dvh7ngbh.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31203627",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13707700/?tool=EBI",
  "id": "40mc8dvh7ngbh",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/20/3627",
  "language": "eng",
  "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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7221555184",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13707700/pdf/?tool=EBI",
  "pmcid": "PMC13707700",
  "pmid": null,
  "published": "2026-10-01",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/40mc8dvh7ngbh.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31203627",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/20/3627"
    },
    {
      "first_seen": "2026-10-30T12:21:46Z",
      "native_id": "PMC:PMC13707700",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13707700"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Influence of External Electric Field on B6C6N6: Focusing on Structure, Electronic Structure, Spectra and Reactivity",
  "title_text": "Influence of External Electric Field on B6C6N6: Focusing on Structure, Electronic Structure, Spectra and Reactivity",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:46Z",
  "url": "https://research.draconitic.com/paper/40mc8dvh7ngbh",
  "venue": "Molecules",
  "versions": []
}