{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T10:15:34Z","timestamp":1788171334781,"version":"build-2803163510"},"reference-count":46,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T00:00:00Z","timestamp":1788134400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>This work systematically investigates how different electron-donating groups modulate the photophysical properties and singlet-oxygen quantum yields of donor\u2013acceptor (D\u2013A) 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\u2013orbit coupling (SOC) effects, and electron\u2013hole 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 \u0394E (T1 \u2192 S0) for all three molecules exceed 0.98 eV, which is thermodynamically favorable for sensitizing triplet oxygen to singlet oxygen. Moreover, each of M1\u2013M3 can form dual charge-transfer singlet states, affording two distinct singlet charge-transfer (1CT) \u2192 triplet locally excited (3LE) ISC pathways. This theoretical work demonstrates that dual-donor modification can generate dual charge-transfer states and donor strength serves as an important regulating factor for the intersystem-crossing performance of the three investigated distyryl-BODIPY derivatives. The presence of such dual ISC channels offers a new strategic avenue for the rational design of highly efficient photosensitizers from a theoretical perspective, although further experimental validation in biological systems is required to confirm their therapeutic applicability.<\/jats:p>","DOI":"10.3390\/ma19173700","type":"journal-article","created":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T09:21:19Z","timestamp":1788168079000},"page":"3700","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Mechanistic Study on Dual-Donor Modified Distyryl-BODIPY Photosensitizers"],"prefix":"10.3390","volume":"19","author":[{"given":"Yunlong","family":"Yang","sequence":"first","affiliation":[{"name":"School of Chemical Engineering, Ocean and Life Sciences, Panjin Campus, Dalian University of Technology, Panjin 124221, China"},{"name":"Leicester International Institute, Panjin Campus, Dalian University of Technology, Panjin 124221, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"given":"Di","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Ocean and Life Sciences, Panjin Campus, Dalian University of Technology, Panjin 124221, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Xue","family":"Ma","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Ocean and Life Sciences, Panjin Campus, Dalian University of Technology, Panjin 124221, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"given":"Jiaye","family":"Yang","sequence":"additional","affiliation":[{"name":"Leicester International Institute, Panjin Campus, Dalian University of Technology, Panjin 124221, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Guanghui","family":"Cheng","sequence":"additional","affiliation":[{"name":"Department of Energy Chemistry and Materials Engineering, Shanxi Institute of Energy, Jinzhong 030600, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"software","vocabulary":"credit"}]},{"given":"Jianfang","family":"Cao","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Ocean and Life Sciences, Panjin Campus, Dalian University of Technology, Panjin 124221, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,31]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1038\/s41420-025-02566-x","article-title":"Cancer-associated fibroblasts in cancer drug resistance and cancer progression: A review","volume":"11","author":"Masuda","year":"2025","journal-title":"Cell Death Discov."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1007\/s10120-025-01597-8","article-title":"Leptomeningeal carcinomatosis in gastric cancer: A 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