{
  "abstract": "Thermally induced solid-state polymorphic transitions in an n-hexyl-functionalized naphthalenediimide organic semiconductor (NDI-C6) are investigated using atomistic molecular dynamics (MD) simulations. NDI-C6 exhibits two stable polymorphs: the α phase at room temperature and the γ phase at higher temperatures. The MD simulations reproduce the structural stability of both phases and provide a refined description of their unit-cell parameters and side-chain conformations, which have been only partially resolved experimentally. The α-to-γ transition proceeds through a sequential, non-concerted two-step mechanism. An initial fast (sub-nanosecond) process involves the collective rearrangement of the NDI cores, followed by a slow process (>100 ns) characterized by side-chain extension. These results provide an atomistic picture of polymorphism in NDI-C6 and establish a robust computational protocol for investigating labile phase transitions in the broader class of NDIbased n-type soft organic semiconductors.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry ‘‘Giacomo Ciamician, University of Bologna, via Piero Gobetti 85, Bologna, Italy, 40129"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Marco Severi"
    },
    {
      "affs": [
        0
      ],
      "name": "Giulia Dall’Aglio"
    },
    {
      "affs": [
        0
      ],
      "name": "Daniele Fazzi",
      "orcid": "0000-0002-8515-4214"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0br14eefxkbn8.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008060/v1",
  "fulltext_url": null,
  "id": "0br14eefxkbn8",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008060/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Organic Electronics and Photovoltaics"
    ]
  ],
  "openalex": "W7204794978",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008060/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-31",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/0br14eefxkbn8.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008060",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008060/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Fast and Slow Motions Drive Elusive Polymorphic Transitions in a Naphthalene-Diimide Crystal",
  "title_text": "Fast and Slow Motions Drive Elusive Polymorphic Transitions in a Naphthalene-Diimide Crystal",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/0br14eefxkbn8",
  "venue": "ChemRxiv",
  "versions": []
}