{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T18:47:53Z","timestamp":1792003673699,"version":"4.4.0"},"reference-count":42,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,10,14]]},"abstract":"<jats:p>\n                    Ionic environments modify the redox and magnetic behavior of iron oxides through dielectric polarization and specific first\u2010shell interactions. Dispersion\u2010corrected, spin\u2010unrestricted density functional theory combined with the solvation model based on density for generic ionic liquids was used to examine molecular Fe\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    adducts. Three room\u2010temperature ionic liquids were represented by one explicit ion pair each, while [CH\n                    <jats:sub>3<\/jats:sub>\n                    NH\n                    <jats:sub>3<\/jats:sub>\n                    ][BF\n                    <jats:sub>4<\/jats:sub>\n                    ] adducts containing one to four pairs provided a loading model for this high\u2010melting salt. Alternative neutral arrangements were optimized for every composition, and calculations without explicit ions provided a reference. The selected adducts are antiferromagnetic singlets when neutral, antiferromagnetic doublets after reduction, and ferromagnetic detects after oxidation. In the single ion pair systems, reduction localizes charge at one Fe center and contracts the di\u2010\n                    <jats:italic>\u03bc<\/jats:italic>\n                    \u2010oxo core, whereas oxidation expands the Fe\u2500O\u2500Fe hinges and gives magnetic exchange constants of +140 to +216\u2009cm\n                    <jats:sup>\u22121<\/jats:sup>\n                    . Increasing [CH\n                    <jats:sub>3<\/jats:sub>\n                    NH\n                    <jats:sub>3<\/jats:sub>\n                    ][BF\n                    <jats:sub>4<\/jats:sub>\n                    ] loading shifts the +1\/0 and 0\/\u22121 potentials to more positive values by 0.60 and 0.56\u2009V, respectively. Thus, anion coordination, cation\u2010mediated contacts, proton relocation, and crowding modulate the intrinsic Fe\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    response beyond dielectric polarization alone.\n                  <\/jats:p>","DOI":"10.1002\/cphc.70574","type":"journal-article","created":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T05:31:01Z","timestamp":1791437461000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Fe\n                    <sub>2<\/sub>\n                    O\n                    <sub>3<\/sub>\n                    Ion\u2010Pair Adducts in Ionic\u2010Liquid Environments: A Computational Study"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1235-7368","authenticated-orcid":false,"given":"Leonard","family":"Komando","sequence":"first","affiliation":[{"name":"Department of Technical Physics and Applied Mathematics Gda\u0144sk University of Technology  Gda\u0144sk Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9919-2430","authenticated-orcid":false,"given":"Maciej","family":"Bobrowski","sequence":"additional","affiliation":[{"name":"Department of Technical Physics and Applied Mathematics Gda\u0144sk University of Technology  Gda\u0144sk Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/su14159483"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010018\u201007625\u20109"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.v10.48"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.100.564"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022\u20103697(59)90061\u20107"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.115.2"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4TA02026J"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2021.117198"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp304365v"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11224\u2010026\u201002815\u20104"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules30214158"},{"key":"e_1_2_8_13_1","volume-title":"Gaussian 16, Revision C.02","author":"Frisch M. 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