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Photosensitizers with large two-photon absorption (TPA) and mitochondrial targeting capabilities are particularly promising for clinical PDT, as they enable deeper tissue penetration and reduced damage to normal cells. In this study, we theoretically studied photophysical and photodynamic properties and the photosensitization reaction mechanism of a series of iridium-based photosensitizers with modified C^N and N^N ligands (a2\u2013a6, b1\/b1-r, and b2\/b2-r) by TDDFT\/DFT methods. The photophysical properties, including one- and two-photon absorption spectra, frontier molecular orbitals, and singlet and triplet excitation energies, were calculated. Additionally, rate constants for intersystem crossing, fluorescence, and phosphorescence, along with water solubility and lipophilicity metrics (logP), were determined to assess both efficacy and biocompatibility. The results elucidate the modulation roles of the chelated ligands and ancillary ligands in TP-PDT efficiency, indicating that the asymmetric iso-fused-benzene ring modification of the N^N ligand is a robust design strategy for comprehensively enhancing photosensitization performance. Complexes a2, b2, and b1-r show greater promise as candidates for two-photon PDT photosensitizers owing to their large TPA cross sections, extended triplet state lifetimes, and balanced water solubility and lipophilicity. Notably, the b1-r complex can undergo both Type I and Type II PDT photosensitization mechanisms, which will help address the issue of drug resistance arising from the hypoxic environment in deep-seated tumors.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c06011","type":"journal-article","created":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T16:02:24Z","timestamp":1791561744000},"page":"8404-8419","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Study\nof Iridium-Based PDT Photosensitizers\nfor Improving Two-Photon Absorption, Triplet Lifetime, and Lipophilicity\nthrough Ligand Tuning"],"prefix":"10.1021","volume":"130","author":[{"given":"Aynur","family":"Matyusup","sequence":"first","affiliation":[{"name":"Northeast Normal University , , ,","place":["Changchun, P.R. China, 130024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia-Ying","family":"Zhao","sequence":"additional","affiliation":[{"name":"Jilin University , , Liutiao Road #2 , ,","place":["Changchun, P.R. China, 130061"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu-Dan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Jilin University , , Liutiao Road #2 , ,","place":["Changchun, P.R. China, 130061"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qi","family":"Zhao","sequence":"additional","affiliation":[{"name":"Northeast Normal University , , ,","place":["Changchun, P.R. China, 130024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9192-1483","authenticated-orcid":true,"given":"Ai-Min","family":"Ren","sequence":"additional","affiliation":[{"name":"Jilin University , , Liutiao Road #2 , ,","place":["Changchun, P.R. China, 130061"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1864-167X","authenticated-orcid":true,"given":"Jing-Fu","family":"Guo","sequence":"additional","affiliation":[{"name":"Northeast Normal University , , ,","place":["Changchun, P.R. China, 130024"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,9]]},"reference":[{"issue":"15","key":"2026102208070073300_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202301560","article-title":"Engineered Metallacycle-Based\nSupramolecular Photosensitizers for Effective Photodynamic Therapy","volume":"135","author":"Tu","year":"2023","journal-title":"Angew. 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