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Angelicin (<jats:bold>Ang<\/jats:bold>) has traditionally been known for its efficacy in cancer treatment and its capability to enter a photoexcited triplet state. This study has comprehensively assessed the effects of substituting individual chalcogen atoms at three specific positions in Angelicin, with the objective of facilitating access to this elusive triplet state to enhance its role as a photosensitizer in PDT. The study scrutinizes various enhancements and factors that are crucial for efficient triplet harvesting. The decrease in singlet\u2010triplet energy gap (\u0394E<jats:sub>ST<\/jats:sub>) and increased spin\u2010orbit coupling (SOC) values present numerous viable pathways for intersystem crossing (ISC), leading to the triplet manifold. The lifetime of ISC, thus, decreases from 10<jats:sup>\u22125<\/jats:sup>\u2005s<jats:sup>\u22121<\/jats:sup> in <jats:bold>Ang<\/jats:bold> to 10<jats:sup>\u22128<\/jats:sup>\u2005s<jats:sup>\u22121<\/jats:sup> in thioangelicin (<jats:bold>TAng<\/jats:bold>) and finally to 10<jats:sup>\u22129<\/jats:sup>\u2005s<jats:sup>\u22121<\/jats:sup> in selenoangelicin (<jats:bold>SeAng<\/jats:bold>). Additionally, this study investigates the two\u2010photon absorption properties of thio and seleno\u2010substituted Angelicin for their potentialities as non\u2010UV photosensitizers. The interplay between electron\u2010withdrawing and electron\u2010donating substitutions in these derivatives significantly enhances the two\u2010photon absorption cross\u2010sections (\u03c3) to as high as 49.3\u2005GM while shifting the absorption wavelengths towards the infrared region enabling them as efficient PDT photosensitizers.<\/jats:p>","DOI":"10.1002\/cphc.202400636","type":"journal-article","created":{"date-parts":[[2024,9,4]],"date-time":"2024-09-04T05:55:48Z","timestamp":1725429348000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Thio and Seleno Derivatives of Angelicin as Efficient Triplet Harvesting Photosensitizers: Implications in Photodynamic Therapy"],"prefix":"10.1002","volume":"25","author":[{"given":"Pranay","family":"Mohanty","sequence":"first","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER) PO-Bhimpur-Padanpur Via-Jatni, District-Khurda  PIN-752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex, Anushakti Nagar  Mumbai 400094 India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S.","family":"Sarang","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences National Institute of Science Education and Research (NISER) PO-Bhimpur-Padanpur Via-Jatni, District-Khurda  PIN-752050 Bhubaneswar India"},{"name":"Homi Bhabha National Institute Training School Complex, Anushakti Nagar  Mumbai 400094 India."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saiprakash","family":"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-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-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":[[2024,11,4]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.00366"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/0163-7258(91)90031-G"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2013.07.009"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10753-016-0423-2"},{"key":"e_1_2_8_5_1","first-page":"3469","volume":"19","author":"Ge L.","year":"2019","journal-title":"Mol Med Rep"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1751-1097.1979.tb07769.x"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1128\/jb.169.6.2724-2729.1987"},{"key":"e_1_2_8_8_1","volume":"8","author":"Li X.","year":"2018","journal-title":"Front. 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