{
  "abstract": "Photochemistry of all possible positional isomers of iodinated -BODIPY has been explored employing state of the art two-component relativistic sf-X2C-S-TD-DFT-SOC method. Vertical excitation energies; oscillator strength and spin–orbit couplings of first most promising electronic states have been computed. Effect of number of iodine atoms attached to BODIPY moiety and their topology on magnitude of vertical excitation energies have been explained in detail. Slater–Condon rules and El–Sayed rules which are special case of former have been effectively employed to explain magnitude of spin–orbit couplings between states of different multiplicities. Coupled states exhibiting anomalies from conventional El–Sayed rules have been explained with the help of orbitals involved in respective states. Effect of non-planarity of BODIPY ring on magnitude of spin–orbit couplings between states of different multiplicities have also been discussed. Most effective positions on BODIPY moiety that can turn in to effective photosensitizer by attaching iodine atoms on them has been explored and explained.",
  "abstract_shown": true,
  "affiliations": [
    "Centre for Energy and Environmental Technologies (CEET, VSB-Technical University of Ostrava, 17. Listopadu, Ostrava, Czech Republic, 70800",
    "Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, Czech Republic, 12116",
    "Department of Chemistry",
    "Mirpur University of Science and Technology (MUST",
    "Heyrovský Institute of the Czech Academy of Sciences, Dolejškova 2155/3, Prague, Czech Republic, 18223"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Maria Hasan"
    },
    {
      "affs": [
        1
      ],
      "name": "Jakub Višňák"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Tashfeen Akhtar"
    },
    {
      "affs": [
        4
      ],
      "name": "Mirza Wasif Baig",
      "orcid": "0000-0002-1510-8626"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bg6gawq32ztwt.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008695/v1",
  "fulltext_url": null,
  "id": "bg6gawq32ztwt",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008695/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",
      "1606|Photochemistry and Electron Transfer Studies"
    ]
  ],
  "openalex": "W7212232061",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008695/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-11",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/bg6gawq32ztwt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008695",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008695/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Photochemistry and Electron Transfer Studies",
      "subfield": "physical"
    }
  ],
  "title": "Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY",
  "title_text": "Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/bg6gawq32ztwt",
  "venue": "ChemRxiv",
  "versions": []
}