Theoretical design of novel selenium-substituted meso-aryl-BODIPYs as singlet‑oxygen photosensitizers with biomedical applicability Moral, Mónica Fernández Vargas, Antonio Jesús Frutos, Luis Manuel Garzón Ruiz, Andrés Selenium BODIPY Photosensitizer This is a DFT study on selenium-substituted meso-aryl-BODIPYs aimed at designing novel singlet‑oxygen photosensitizers with potential biomedical applicability. Three different selenium-containing heterocycles (2,3-dihydro-1,3-selenazole, 1,3-oxaselenole and 1,3-thiaselenole) were combined with diverse types of meso-aryl-BODIPYs. The incorporation of selenium atoms into BODIPYs is a novel strategy to enhance the photosensitizer performance, reducing the toxicity associated with the use of metal atoms. The present study provides new perspectives on the use of these novel agents which have been scarcely developed to date. Diverse electronic descriptors such as the absorption maxima wavelength, singlet-triplet energy gap and spin-orbit coupling were used in subsequent screening steps to select the most suitable candidates as photosensitizers with biomedical applicability. These descriptors are related to the light absorption within the therapeutic window, the triplet-state formation efficiency, the triplet-state lifetime and the energy transfer to the molecular oxygen. 2026-02-27T07:53:26Z 2026-02-27T07:53:26Z 2026-02-26 journal article M. Moral, A. Fernández, L.M. Frutos, et al., Theoretical design of novel selenium-substituted meso-aryl-BODIPYs as singlet‑oxygen photosensitizers with biomedical applicability, (2024), https://doi.org/10.1016/j.jphotochem.2026.117151 https://hdl.handle.net/10481/111639 10.1016/j.jphotochem.2026.117151 eng http://creativecommons.org/licenses/by-nc/4.0/ open access Atribución-NoComercial 4.0 Internacional Elsevier