ArticleScientific reports2024
Singlet fission initiating organic photosensitizations.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Exploiting singlet fission inChemical science · 2026Article
- Disentangling the absorption lineshape of methylene blue for nanocavity strong coupling.Nanophotonics (Berlin, Germany) · 2025Article
- Rose Bengal-Incorporated Supramolecular Gels as a Topical Platform for Localized Antimicrobial Photodynamic Therapy.International journal of molecular sciences · 2025Article
- Critical molecular design that can actively control intramolecular singlet fission by hydrostatic pressure.Chemical science · 2025Article
- Generative design of singlet fission materials leveraging a fragment-oriented database.Chemical science · 2025Article
- Concentration-Dependent Photoproduction of Singlet Oxygen by Common Photosensitizers.Molecules (Basel, Switzerland) · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
The feasibility of singlet fission (SF) in organic photosensitizers is investigated through spin-flip long-range corrected time-dependent density functional theory. This study focuses on four major organic photosensitizer molecules: benzophenone, boron-dipyrromethene, methylene blue, and rose bengal. Calculations demonstrate that all these molecules possess moderate [Formula: see text]-stacking energies and closely-lying singlet (S) and quintet (triplet-triplet, TT) excitations, satisfying the essential conditions for SF: (1) Near-degenerate low-lying S and (TT) excitations with a significant S-T energy gap, and (2) Moderate [Formula: see text]-stacking energy of chromophores, slightly higher than solvation energy, enabling dissociation for triplet-state chromophore generation. Moreover, based on the El-Sayed rule, intersystem crossing is found to simultaneously proceed at very slow rates in all these photosensitizers. This is attributed to the fact that the lowest singlet excitation of the monomers partly involves [Formula: see text] transitions alongside the main [Formula: see text] transitions. The proposed mechanisms are strongly substantiated by comparisons with experimental studies.
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Registered trials
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