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The considered properties range from structural behaviors and excitation energies to spin\u2010orbit coupling (SOC) and nonradiative intersystem kinetic constants. Results show that the SOC strongly increase upon chalcogen substitution and, accordingly, the computed nonradiative kinetic constant also indicate an efficient singlet\u2010triplet intersystem crossing in the sulfur containing macrocycle. The presented results indicate an alternative way to properly modulate the porphyrin's crucial properties for their use in photodynamic therapy, without resorting to the use of heavy atoms.<\/jats:p>","DOI":"10.1002\/jcc.27331","type":"journal-article","created":{"date-parts":[[2024,2,16]],"date-time":"2024-02-16T12:59:10Z","timestamp":1708088350000},"page":"1322-1328","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen\u2010 and sulfur disubstituted heteroporphyrins"],"prefix":"10.1002","volume":"45","author":[{"given":"Wichien","family":"Sang\u2010aroon","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Engineering Rajamangala University of Technology Isan  Khon Kaen Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9925-7233","authenticated-orcid":false,"given":"Marta Erminia","family":"Alberto","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marirosa","family":"Toscano","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3826-3386","authenticated-orcid":false,"given":"Nino","family":"Russo","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,2,16]]},"reference":[{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00114"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2019.213157"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-015-1794-4"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotochemrev.2011.06.001"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1111\/php.12716"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(02)00034-6"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CS00616G"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s43630-021-00102-1"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.20517\/2394-4722.2018.83"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.3390\/cancers13174447"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.07.011"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm9007278"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c01135"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2019.213067"},{"key":"e_1_2_6_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c02475"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00211"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CS00609F"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2020.213736"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201916400"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics13091332"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00371"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2005.10.010"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2005.07.006"},{"key":"e_1_2_6_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00496"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00460"},{"key":"e_1_2_6_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c03950"},{"key":"e_1_2_6_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04747C"},{"key":"e_1_2_6_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC02286A"},{"key":"e_1_2_6_30_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28073153"},{"key":"e_1_2_6_31_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0170949"},{"key":"e_1_2_6_32_1","volume-title":"Spectra of Diatomic Molecules","author":"Herzberg G.","year":"1950"},{"key":"e_1_2_6_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100011a019"},{"key":"e_1_2_6_34_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1751-1097.1987.tb07898.x"},{"key":"e_1_2_6_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/0003-9861(91)90009-8"},{"key":"e_1_2_6_36_1","unstructured":"M. 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