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In this work, we employ Density Functional Theory (DFT) and Conceptual DFT (C-DFT) analysis to systematically rationalize the substituent- and solvent-dependent sensitization trends of a family of pyrazolyl\u2013pyridazine fac-Re(I)(CO)3Br complexes. While the global quantum yields (\u03a6\u0394) initially exhibited an unintelligible vertical dispersion in high-polarity media when plotted against the electronic descriptors, a rigorous mathematical deconstruction into triplet quenching efficiency (PT) and the fraction of productive energy transfer (fT) successfully unraveled the underlying photophysics. In non-protic environments (benzene, dichloromethane, and acetonitrile), the systems adhere to a conventional diffusion-controlled dynamic quenching regime successfully mirrored by continuous-dielectric C-DFT indices\u2500specifically the global electrophilicity (\u03c9) and the rhenium contribution to the HOMO (% Re). In contrast, analyzing these relationships in dimethylformamide and ethanol revealed an \u201cunphysical\u201d regime in which fT approaches 2 or dynamic quenching fails (PT = 0) yet significant 1O2 generation is detected. This mathematical divergence provides compelling diagnostic proof of a solvent-induced mechanistic switch toward ground-state static aggregates or upper-precursor-mediated pathways. These results highlight that the boundaries where continuous computational models collapse can serve as a diagnostic tool to map specific solute-solvent interactions, providing new principles for designing high-efficiency transition-metal photosensitizers.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04546","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T10:01:27Z","timestamp":1789120887000},"page":"7677-7686","source":"Crossref","is-referenced-by-count":0,"title":["Unveiling the Mechanistic\nShift in Singlet Oxygen\nGeneration by Re(I) Complexes: A Conceptual DFT and Kinetic Decomposition\nApproach"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3516-1632","authenticated-orcid":true,"given":"Ezequiel","family":"Wolcan","sequence":"first","affiliation":[{"name":"Instituto de Investigaciones Fisicoqui\u0301micas Teo\u0301ricas y Aplicadas (INIFTA, UNLP, CCT La Plata-CONICET) , Diag. 113 y 64, Sucursal 4, C.C. 16 , ,","place":["La Plata, Argentina, B1906ZAA"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092408075409300_cit1","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1007\/3418_2009_4","article-title":"Ultrafast Excited-State Processes in Re(I) Carbonyl-Diimine\nComplexes: From Excitation to Photochemistry","volume-title":"Photophysics of Organometallics","author":"Vlc\u030cek","year":"2010"},{"issue":"13\u201314","key":"2026092408075409300_cit2","doi-asserted-by":"publisher","first-page":"1755","DOI":"10.1016\/j.ccr.2006.02.002","article-title":"Ultrafast Ligand-to-Ligand Electron\nand Energy Transfer in the Complexes Fac-[ReI(L)(CO)3(Bpy)]N+","volume":"250","author":"Vlc\u030cek","year":"2006","journal-title":"Coord. 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Chem.\nC"},{"issue":"35","key":"2026092408075409300_cit5","doi-asserted-by":"publisher","first-page":"13775","DOI":"10.1021\/acs.inorgchem.2c01572","article-title":"Rhenium(I) Complexes with Neutral\nMonodentate Coligands and Monoanionic 2-(1,2,4-Triazol-5-Yl)Pyridine-Based\nChelators as Bidentate Luminophores with Tunable Color and Photosensitized\nGeneration of 1 O 2: An Integrated Case Study\nInvolving Photophysics and Theory","volume":"61","author":"Maisuls","year":"2022","journal-title":"Inorg. Chem."},{"key":"2026092408075409300_cit6","doi-asserted-by":"publisher","first-page":"169","DOI":"10.1016\/j.jphotochem.2018.05.007","article-title":"Photophysical\nProperties of [(Norharmane)Re(CO)3(L)]+ Complexes\n(L = Bpy, Phen or Dppz). Redox Behavior of the Excited States and\nTheir Interaction with Calf Thymus DNA","volume":"364","author":"Maisuls","year":"2018","journal-title":"J. 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