{
  "abstract": "Cyanocoronene, the currently known largest cyano-substituted polycyclic aromatic hydrocarbon (PAH), has recently been discovered in the molecular cloud TMC-1. In this work, we investigate its possible formation pathways using density functional theory (DFT) together with multireference CASSCF and NEVPT2 quantum chemical calculations. Six distinct formation mechanisms are explored, including HAVA-type growth pathways as well as alternative bottomup routes. To facilitate astronomical searches, anharmonic infrared spectra of cyanocoronene are computed and compared with continuum-subtracted JWST/NIRSpec observations. Our calculations indicate that, among the bottom-up growth pathways considered, early incorporation of the nitrile group generally facilitates subsequent PAH growth, while direct cyanation of an already formed coronene framework is also energetically favorable, exhibiting a submerged barrier. Comparison of the theoretical spectra with the available JWST observations does not reveal any convincing spectral signatures attributable to cyanocoronene in the different astrophysical environments examined.",
  "abstract_shown": true,
  "affiliations": [
    "Manipal Centre for Natural Sciences",
    "Manipal Academy of Higher Education",
    "Department of Physics",
    "Banaras Hindu University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Sharadhi Vakuda"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Suranjan Shil"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "P. Shalima"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Shivani Mishra"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Amit Pathak"
    },
    {
      "name": "suranjan shil",
      "orcid": "0000-0001-5330-4081"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/eazw8emnce469.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010191/v1",
  "fulltext_url": null,
  "id": "eazw8emnce469",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010191/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3103|Astrophysics and Star Formation Studies"
    ]
  ],
  "openalex": "W7221099127",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010191/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-09",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/eazw8emnce469.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010191",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010191/v1"
    }
  ],
  "subjects": [
    {
      "field": "astronomy",
      "origin": "openalex:3103|Astrophysics and Star Formation Studies",
      "subfield": "stellar"
    }
  ],
  "title": "Formation Pathways of Cyanocoronene (C24H11CN) in the Interstellar Medium and its Detectability with JWST",
  "title_text": "Formation Pathways of Cyanocoronene (C24H11CN) in the Interstellar Medium and its Detectability with JWST",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/eazw8emnce469",
  "venue": "ChemRxiv",
  "versions": []
}