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Simulations in various solvents (water, DMSO, THF) confirmed the Mn\u2013CO bonds follow a Dewar\u2013Chatt\u2013Duncanson model, only slightly modulated by solvent polarity. The optimized computational method accurately reproduced the UV\u2013vis spectrum, identifying the lowest energy excitations as metal\u2010to\u2010ligand charge\u2010transfer (MLCT) states with minor ligand\u2010to\u2010ligand charge\u2010transfer (LLCT) contributions, whose extent depends on solvent polarity. Exploration of the triplet excited\u2010state manifold revealed several low\u2010lying metal\u2010centered (\n                    <jats:sup>3<\/jats:sup>\n                    MC) states accessible from the initial singlet. High spin\u2013orbit coupling and rapid intersystem crossing rates indicate that CO photorelease occurs through efficient population of these dissociative\n                    <jats:sup>3<\/jats:sup>\n                    MC states, especially in polar media. These findings provide mechanistic insight into the photoactivation pathway of Mn(I)\u2010based photoCORMs and establish a robust computational framework for designing efficient CO\u2010releasing therapeutic agents.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70338","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T13:43:36Z","timestamp":1772977416000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Photophysical Properties of a Mn(I) Tricarbonyl\n                    <scp>PhotoCORM<\/scp>\n                    With 8\u2010Aminoquinoline Ligand: Insights From Theory"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-6128-1426","authenticated-orcid":false,"given":"Daniele","family":"Belletto","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Cosenza Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Domenico","family":"Pisano","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Cosenza Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmed M.","family":"Mansour","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Cairo University  Cairo Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4686-6876","authenticated-orcid":false,"given":"Gloria","family":"Mazzone","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Cosenza Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tamer","family":"Shoeib","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Sciences and Engineering The American University in Cairo  New Cairo Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5952-9927","authenticated-orcid":false,"given":"Emilia","family":"Sicilia","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Cosenza Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,2,24]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/b917753a"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8DT01585F"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201905171"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1152\/ajpheart.00881.2002"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1523-1755.2004.00409.x"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/b719075a"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2023.115642"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic902147n"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2019.04.008"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC03166A"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2011.12.009"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2022.114991"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2015.02.017"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4DT00087K"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4DT02091J"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2023.116778"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CC02842C"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0DT01539C"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2021.111354"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c00663"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar500172f"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz302061q"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5DT04849D"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2016.05.001"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6DT00858E"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2DT01938H"},{"key":"e_1_2_10_28_1","unstructured":"M. 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