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Sulfur and selenium replacement of exocyclic carbonyl oxygen of organic chromophores foster efficient triplet harvesting with near unity triplet quantum yield. These triplet\u2010forming photosensitizers are useful in Photodynamic Therapy (PDT) applications for selective apoptosis of cancer cells. In this work, we have critically assessed the effect of the sulfur and selenium substitution at the exocyclic carbonyl (TPso and SePso, respectively) and endocyclic oxygen positions of Psoralen. It resulted in a significant redshifted absorption spectrum to access the PDT therapeutic window with increased oscillator strength. The reduction in singlet\u2010triplet energy gap and enhancement in the spin\u2010orbit coupling values increase the number of intersystem crossing (ISC) pathways to the triplet manifold, which shortens the ISC lifetime from 10\n                    <jats:sup>\u22125<\/jats:sup>\n                    \u2005s for Pso to 10\n                    <jats:sup>\u22128<\/jats:sup>\n                    \u2005s for TPso and 10\n                    <jats:sup>\u22129<\/jats:sup>\n                    \u2005s for SePso. The intramolecular photo\u2010induced electron transfer process, a competitive pathway to ISC, is also considerably curbed by exocyclic functionalizations. In addition, a maximum of 115\u2005GM of two\u2010photon absorption (2PA) with IR absorption (660\u20131050\u2005nm) confirms that the Psoralen skeleton can be effectively tweaked via single chalcogen atom replacement to design a suitable PDT photosensitizer.\n                  <\/jats:p>","DOI":"10.1002\/chem.202400733","type":"journal-article","created":{"date-parts":[[2024,5,17]],"date-time":"2024-05-17T12:20:40Z","timestamp":1715948440000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Thio and Seleno\u2010Psoralens as Efficient Triplet Harvesting Photosensitizers for Photodynamic Therapy"],"prefix":"10.1002","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9474-821X","authenticated-orcid":false,"given":"Subhrakant","family":"Jena","sequence":"first","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER)  PO- Bhimpur-Padanpur Via-Jatni, District- Khurda PIN \u2013 752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex  Anushakti Nagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pranay","family":"Mohanty","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER)  PO- Bhimpur-Padanpur Via-Jatni, District- Khurda PIN \u2013 752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex  Anushakti Nagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6382-1859","authenticated-orcid":false,"given":"Saiprakash","family":"Rout Rout","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER)  PO- Bhimpur-Padanpur Via-Jatni, District- Khurda PIN \u2013 752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex  Anushakti Nagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saswat","family":"Kumar Pati","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER)  PO- Bhimpur-Padanpur Via-Jatni, District- Khurda PIN \u2013 752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex  Anushakti Nagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0791-2259","authenticated-orcid":false,"given":"Himansu S.","family":"Biswal","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER)  PO- Bhimpur-Padanpur Via-Jatni, District- Khurda PIN \u2013 752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex  Anushakti Nagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,6,4]]},"reference":[{"key":"e_1_2_9_1_1","unstructured":"\u00a0"},{"key":"e_1_2_9_2_2","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS00484G"},{"key":"e_1_2_9_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs35531d"},{"key":"e_1_2_9_4_1","unstructured":"\u00a0"},{"key":"e_1_2_9_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.1c02130"},{"key":"e_1_2_9_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00034"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-16091-1"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00381"},{"key":"e_1_2_9_9_1","unstructured":"\u00a0"},{"key":"e_1_2_9_10_2","doi-asserted-by":"crossref","unstructured":"C.\u2005A. 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