ArticleRSC advances2026
Quantum chemical investigation and molecular design of coumarin-based heavy-metal-free photosensitizers for one- and two-photon excited fluorescence imaging and photodynamic therapy.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Coordination-controlled photophysics and antiproliferative activity of coumarin-linked schiff bases and Zn(II) complexes.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2026Article
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6 authors.
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Abstract
The rational design of heavy-metal-free photosensitizers (PSs) is essential for advancing fluorescence (FL) imaging and photodynamic therapy (PDT). In this work, we present a systematic quantum-chemical investigation of eight coumarin-based derivatives (C1-C8) to elucidate how molecular structure controls excited-state dynamics. Time-dependent density functional theory (TD-DFT), combined with Fermi's Golden Rule, was applied to compute FL emission, internal conversion (IC), and intersystem crossing (ISC) rate constants, enabling quantitative prediction of FL and triplet quantum yields. The results show that C1, C2 and C6 undergo reduced fluorescence due to partial population of the dark
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