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Phthalocyanines (Pcs) are macrocyclic photosensitizers with useful photophysical and photochemical properties in PDT applications. Motivated by these facts, this study has experimentally and theoretically investigated the suitability of 2,6-di-(tert-butyl)-4-methylphenoxy substituted zinc Pc (dt-ZnPc) in the first steps of PDT applications. Photophysical and photochemical characteristics of dt-ZnPc were measured and validated with the literature. Also, the suitability of the dt-ZnPc complex substituted with 2,6-di-(tert-butyl)-4-methylphenoxy groups for PDT applications has been supported by theoretical calculations for the first time. Density Functional Theory (DFT) and time-dependent DFT (TDDFT) calculations, incorporating both vertical excitation and adiabatic processes, were employed to elucidate the optical and photochemical mechanisms underlying singlet oxygen generation by unsubstituted metal-free and zinc Pcs and dt-ZnPc. Calculated excited state energies agreed well with experimental results, enabling the prediction of photosensitizer activity based on excited state properties and enhanced spin-orbit coupling (SOC) imparted by the metal center.<\/jats:p>","DOI":"10.1007\/s10895-025-04281-3","type":"journal-article","created":{"date-parts":[[2025,4,18]],"date-time":"2025-04-18T06:27:17Z","timestamp":1744957637000},"page":"9791-9800","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Zinc Metal Complex of tert-butyl Substituted Phthalocyanine: Assessment of Photosensitizer Potential with Theoretical Calculations"],"prefix":"10.1007","volume":"35","author":[{"given":"Emre","family":"G\u00fczel","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,3,29]]},"reference":[{"key":"4281_CR1","first-page":"1819","volume":"24","author":"C Otero V\u00e9lez","year":"2024","unstructured":"Otero V\u00e9lez C, Flores SY, Fonseca LF, Pi\u00f1ero Cruz DM (2024) Palladium phthalocyanine nanowire-based highly sensitive sensors for NO2(g). 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