{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T19:16:05Z","timestamp":1788290165065,"version":"build-2803163510"},"reference-count":97,"publisher":"American Chemical Society (ACS)","issue":"34","license":[{"start":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T00:00:00Z","timestamp":1786665600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100011089","name":"Infrastruktura PL-Grid","doi-asserted-by":"publisher","award":["PLG\/2022\/015746"],"award-info":[{"award-number":["PLG\/2022\/015746"]}],"id":[{"id":"10.13039\/501100011089","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011089","name":"Infrastruktura PL-Grid","doi-asserted-by":"publisher","award":["PLG\/2024\/017815"],"award-info":[{"award-number":["PLG\/2024\/017815"]}],"id":[{"id":"10.13039\/501100011089","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,27]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Disulfur radical anion S2\u2022\u2013 attracts attention as a yellow chromophore, orange emitter, and participant in many industrially relevant chemical and electrochemical processes, e.g., in metal\u2013sulfur batteries. The reactive S2\u2022\u2013 radical can be stabilized by embedding in protective matrices, such as ultramarine pigments, where it accompanies other sulfur-radical species, mostly S3\u2022\u2013. Despite the apparent simplicity of S2\u2022\u2013, the assignment of its electron paramagnetic resonance (EPR) signal in ultramarines remains controversial. To elucidate this topic, we computationally investigate S2\u2022\u2013 embedded in cluster models of aluminosilicate cages in ultramarines. We find that the optical properties of S2\u2022\u2013 can be reliably treated using time-dependent density functional theory (DFT). However, to correctly predict the g tensor of either isolated or embedded S2\u2022\u2013, we find it necessary to employ the multiconfigurational complete active space method (CASSCF\/CASPT2), combined with a variational treatment of strong spin\u2013orbit coupling (SOC), stemming from orbital near-degeneracy. The g tensor of S2\u2022\u2013 in ultramarine is predicted to be strongly anisotropic, nearly axial, and notably environment-dependent, which may contribute to the difficulties in its unambiguous experimental characterization. Our results help clarify the assignment of the S2\u2022\u2013 EPR signal, elucidating some partially correct experimental data and identifying other interpretations as erroneous. This study should also be relevant for modeling other dichalcogenide radicals embedded in solid-state matrices.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03753","type":"journal-article","created":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T18:01:46Z","timestamp":1786730506000},"page":"6744-6758","source":"Crossref","is-referenced-by-count":0,"title":["Optical and Magnetic\nProperties of Yellow Chromophore\nS2\u2022\u2013 in Ultramarine Pigments:\nCASPT2 and DFT Studies"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0535-2107","authenticated-orcid":true,"given":"Pawe\u0142","family":"Rejmak","sequence":"first","affiliation":[{"name":"Institute of Physics Polish Academy of Sciences , Al. Lotniko\u0301w 32\/46 , ,","place":["Warsaw, Poland, PL-02668"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1901-8521","authenticated-orcid":true,"given":"Mariusz","family":"Radon\u0301","sequence":"additional","affiliation":[{"name":"Jagiellonian University, Faculty of Chemistry , Gronostajowa 2 , ,","place":["Krako\u0301w, Poland, PL-30-387"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7808-1280","authenticated-orcid":true,"given":"Piotr","family":"Pietrzyk","sequence":"additional","affiliation":[{"name":"Jagiellonian University, Faculty of Chemistry , Gronostajowa 2 , ,","place":["Krako\u0301w, Poland, PL-30-387"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,14]]},"reference":[{"key":"2026090114380172600_cit1","doi-asserted-by":"publisher","first-page":"3279","DOI":"10.1039\/C8CS00826D","article-title":"The role of polysulfide\ndianions and radical anions\nin the chemical, physical and biological sciences, including sulfur-based\nbatteries","volume":"48","author":"Steudel","year":"2019","journal-title":"Chem. Soc. Rev."},{"key":"2026090114380172600_cit2","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28155654","article-title":"Structures and Spectroscopic\nProperties of Polysulfide\nRadical Anions: A Theoretical Perspective","volume":"28","author":"Chivers","year":"2023","journal-title":"Molecules"},{"key":"2026090114380172600_cit3","doi-asserted-by":"publisher","first-page":"A1205","DOI":"10.1149\/2.045308jes","article-title":"In-Situ Raman Investigation\nof Polysulfide Formation in Li-S Cells","volume":"160","author":"Hagen","year":"2013","journal-title":"J. Electrochem.\nSoc."},{"key":"2026090114380172600_cit4","doi-asserted-by":"publisher","first-page":"9344","DOI":"10.1039\/C4CP00958D","article-title":"Electrochemical\nreactions of lithium\u2013sulfur batteries: an analytical study\nusing the organic conversion technique","volume":"16","author":"Kawase","year":"2014","journal-title":"Phys.\nChem. Chem. Phys."},{"key":"2026090114380172600_cit5","doi-asserted-by":"publisher","first-page":"A474","DOI":"10.1149\/2.0851503jes","article-title":"Direct Observation\nof Sulfur Radicals as Reaction Media in Lithium Sulfur Batteries","volume":"162","author":"Wang","year":"2015","journal-title":"J. Electrochem. Soc."},{"key":"2026090114380172600_cit6","doi-asserted-by":"publisher","DOI":"10.1002\/admt.201700233","article-title":"The Progress of Li-S Batteries-Understanding\nof the Sulfur Redox Mechanism: Dissolved Polysulfide Ions in the Electrolytes","volume":"3","author":"Zheng","year":"2018","journal-title":"Adv. Mater. Technol."},{"key":"2026090114380172600_cit7","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202211448","article-title":"An Electrocatalytic\nModel of the Sulfur Reduction Reaction in Lithium-Sulfur\nBatteries","volume":"61","author":"Feng","year":"2022","journal-title":"Ang. Chem. Int. Ed."},{"key":"2026090114380172600_cit8","doi-asserted-by":"publisher","first-page":"40958","DOI":"10.1021\/jacs.5c14524","article-title":"Triplet Sulfur Radical Pairs Stabilized\nthrough Hund\u2019s Rule for Ultrafast Lithium\u2013Sulfur Batteries","volume":"147","author":"Li","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026090114380172600_cit9","doi-asserted-by":"publisher","first-page":"3378","DOI":"10.1039\/D3QO00496A","article-title":"Applications of trisulfide radical\nanion S3\u2022\u2013 in organic synthesis","volume":"10","author":"Song","year":"2023","journal-title":"Org. Chem. Front."},{"key":"2026090114380172600_cit10","doi-asserted-by":"publisher","first-page":"15530","DOI":"10.1021\/jacs.1c07785","article-title":"Light-Induced Single-Electron Transfer\nProcesses involving Sulfur Anions as Catalysts","volume":"143","author":"Wang","year":"2021","journal-title":"J. Am. Chem. 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Miner."},{"key":"2026090114380172600_cit30","doi-asserted-by":"publisher","first-page":"459","DOI":"10.1007\/s00269-016-0810-0","article-title":"Luminescence\nand tenebrescence of\nnatural sodalites: a chemical and structural study","volume":"43","author":"Zahoransky","year":"2016","journal-title":"Phys. Chem. Miner."},{"key":"2026090114380172600_cit31","doi-asserted-by":"publisher","first-page":"14761","DOI":"10.1021\/acs.jpcc.8b01247","article-title":"Highly Photoluminescent Sulfide Clusters Confined in Zeolites","volume":"122","author":"Ruivo","year":"2018","journal-title":"J. Phys. Chem. C"},{"key":"2026090114380172600_cit32","doi-asserted-by":"publisher","first-page":"4591","DOI":"10.1021\/acs.jpclett.0c00712","article-title":"Unravelling the Origin of the Yellow-Orange\nLuminescence\nin Natural and Synthetic Scapolites","volume":"11","author":"Blumentritt","year":"2020","journal-title":"J. Phys.\nChem. Lett."},{"key":"2026090114380172600_cit33","doi-asserted-by":"publisher","first-page":"10883","DOI":"10.1039\/c0jm02066d","article-title":"Compositional and\nstructural control of tenebrescence","volume":"20","author":"Williams","year":"2010","journal-title":"J. Mater.\nChem."},{"key":"2026090114380172600_cit34","doi-asserted-by":"publisher","first-page":"11592","DOI":"10.1021\/acsami.6b01959","article-title":"Mechanisms\nof Tenebrescence and Persistent Luminescence in Synthetic Hackmanite\nNa8Al6Si6O24(Cl,S)2","volume":"8","author":"Norrbo","year":"2016","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026090114380172600_cit35","doi-asserted-by":"publisher","DOI":"10.1002\/adom.202100762","article-title":"Detection of X-Ray Doses with Color-Changing Hackmanites:\nMechanism and Application","volume":"9","author":"Vuori","year":"2021","journal-title":"Adv. Opt. 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