{
  "abstract": "In this work, a systematic theoretical study of 4,5,6-triphenylpyridazine-3-carbonitrile-based (TPPz-based) donor–acceptor molecules reveals that donor steric bulk critically controls molecular planarity and excited-state properties. The moderately bulky electron-donating 4-(bis(4-(tert-butyl)phenyl)amino)phenyl (BPA) moiety induces the largest overall molecular distortion and yields a nearly pure CT S1 state together with an HLCT T1 state. In contrast, the rigid pyrenyl donor in 4,6-diphenyl-5-(4-(pyren-1-yl)phenyl)pyridazine-3-carbonitrile (Pyr-TPPz) gives a CT S1 state but a locally excited T1 state. 5-(4-(bis(4-(tert-butyl)phenyl)amino)phenyl)-4,6-diphenylpyridazine-3-carbonitrile (BPA-TPPz) exhibits the lowest reorganization energy (2513 cm−1), efficiently suppressing nonradiative decay, and shows the highest krisc among the series. TPPz and Pyd-TPPz exhibit moderate RISC, whereas Pyr-TPPz shows a very low k_RISC within the S1–T1 two-state approximation because of its large S1–T1 gap, despite its LE T1 character. These results establish that optimal thermally activated delayed fluorescence performance requires a delicate balance between a twisted architecture for exciton management, suitable donor–acceptor electronic structures to modulate charge-transfer/locally excited (CT/LE) hybridization, and flexible donors to minimize reorganization energy. These findings provide clear structure–property guidelines for the design of efficient thermally activated delayed fluorescence (TADF) materials.",
  "abstract_shown": true,
  "affiliations": [
    "School of Chinese Materia Medica, Chongqing College of Traditional Chinese Medicine Chongqing 402760 China",
    "Chongqing Traditional Chinese Medicine Hospital Chongqing 400021 China",
    "Modern Chinese Medicine Industry College, Chongqing College of Traditional Chinese Medicine Chongqing 402760 China",
    "Chemical Pollution Control Chongqing Applied Technology Extension Center of Higher Vocational Colleges, Chongqing Industry Polytechnic University Chongqing 401120 China"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Yan Liu",
      "orcid": "0000-0002-1597-5762"
    },
    {
      "affs": [
        0
      ],
      "name": "Shuhua Ma"
    },
    {
      "affs": [
        0
      ],
      "name": "Yuanyuan Yang"
    },
    {
      "affs": [
        0
      ],
      "name": "Chunhua Qu"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Junyan Zhou"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Yushan Wang"
    },
    {
      "affs": [
        3
      ],
      "name": "Yibin Yang",
      "orcid": "0000-0001-9152-1597"
    },
    {
      "affs": [
        0
      ],
      "name": "Weiguo Cao"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ckgb2b2rhyvwd.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07215a",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13648323/",
  "id": "ckgb2b2rhyvwd",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://doi.org/10.1039/d6ra07215a",
  "language": "en",
  "licence": "CC-BY-3.0",
  "licence_label": "CC BY 3.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/3.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2208|Organic Light-Emitting Diodes Research"
    ]
  ],
  "openalex": "W7220904952",
  "pdf_url": "https://pubs.rsc.org/ra/article-pdf/doi/10.1039/d6ra07215a/14862961/d6ra07215a.pdf",
  "pmcid": "PMC13648323",
  "pmid": "42852103",
  "published": "2026-10-08",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/ckgb2b2rhyvwd.ris",
  "sources": [
    {
      "first_seen": "2026-11-01T12:23:33Z",
      "native_id": "PMC13648323",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07215a"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Theoretical insights into the thermally activated delayed fluorescence of pyridazine derivatives: balancing twist and charge-transfer character",
  "title_text": "Theoretical insights into the thermally activated delayed fluorescence of pyridazine derivatives: balancing twist and charge-transfer character",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:20:47Z",
  "url": "https://research.draconitic.com/paper/ckgb2b2rhyvwd",
  "venue": "RSC Advances",
  "versions": []
}