{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T15:06:26Z","timestamp":1789571186396,"version":"build-2803163510"},"reference-count":37,"publisher":"Wiley","issue":"18","license":[{"start":{"date-parts":[[2025,2,28]],"date-time":"2025-02-28T00:00:00Z","timestamp":1740700800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,2,28]],"date-time":"2025-02-28T00:00:00Z","timestamp":1740700800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2025,3,25]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The main photophysical properties of recently synthesized Pd\u2013 and Pt\u2013isocorroles, characterized and proposed as potential photosensitizers in photodynamic therapy, have been investigated and rationalized using density functional theory and its time\u2010dependent formulation. Both the 5 and 10\u2010(2\u2010pyrrolyl)\u20105,10,15\u2010tris(4\u2010methylphenyl) isomers have been considered. In addition to determining the minimum energy structures of the ground and excited states, we have calculated the excitation energies, spin\u2010orbit coupling constants, nonradiative intersystem crossing rate constants and two photons cross section. Also, the type I PDT mechanisms have been considered. Results show that the photoactivity of both Pd and Pt complexes mainly depends on their singlet\u2013triplet energy gap, which is necessary to promote the O\n                    <jats:sub>2<\/jats:sub>\n                    excitation. The study of the photophysical properties of the free ligands indicates that this trend is common for both the free and Pt\u2013 and Pd\u2013isocorroles. The production of superoxide ions (O\n                    <jats:sub>2<\/jats:sub>\n                    <jats:sup>.(\u2212)<\/jats:sup>\n                    ) is possible only for the 10\u2010(2\u2010pyrrolyl)\u20105,10,15\u2010tris(4\u2010methylphenyl) isomers.\n                  <\/jats:p>","DOI":"10.1002\/chem.202403725","type":"journal-article","created":{"date-parts":[[2025,2,17]],"date-time":"2025-02-17T12:04:29Z","timestamp":1739793869000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Understanding the Photophysical Properties of Pd and Pt Transition\u2010Metal Isocorroles: A Theoretical Investigation"],"prefix":"10.1002","volume":"31","author":[{"given":"Maciej","family":"Spiegel","sequence":"first","affiliation":[{"name":"Department of Organic Chemistry and Pharmaceutical Technology Wroclaw Medical University  Borowska 211\u2005A 50-556 Wroclaw Poland"},{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  I-87136 Rende CS 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  I-87136 Rende CS Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,2,28]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotochemrev.2011.06.001"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2016.06.007"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/jpp.328"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/dj8020043"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1NR03623H"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.2165\/00129784-200101010-00002"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1600-0781.2010.00507."},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1159\/000507926"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrc1071"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/c5pp00132c"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.20517\/2394-4722.2018.83"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10103-008-0539-1"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2017.09.003"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c00782"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9OB00168A"},{"key":"e_1_2_8_16_1","unstructured":"M.\u2005J. 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