ArticleMaterials (Basel, Switzerland)2026
Mechanistic Study on Dual-Donor Modified Distyryl-BODIPY Photosensitizers.
Article in Materials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
This work systematically investigates how different electron-donating groups modulate the photophysical properties and singlet-oxygen quantum yields of donor-acceptor (D-A) distyryl boron-dipyrromethene (BODIPY) photosensitizers, with the donors attached at the para positions of both styryl arms. The study focuses on three compounds that have been previously reported in the literature (M1 with a dimethylacridine donor, M2 with a phenoxazine donor, and M3 with a phenothiazine donor), yet only experimental characterizations are available for them. Using computational chemistry methods, we comprehensively analyzed their geometric configurations, spectral features, spin-orbit coupling (SOC) effects, and electron-hole orbital distributions. The calculated results reveal that M2 possesses the lowest oxidation potential and thus the strongest electron-donating ability among the three donors. Compared with M1 and M3, M2 exhibits larger SOC values, a smaller energy gap between the excited singlet and triplet states, and the highest intersystem crossing (ISC) rate constant. Notably, the energy gaps ΔE (T
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