{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,28]],"date-time":"2026-05-28T07:03:04Z","timestamp":1779951784791,"version":"3.53.1"},"reference-count":68,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,5,28]],"date-time":"2026-05-28T00:00:00Z","timestamp":1779926400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"\n Ionic liquids (ILs) are a promising alternative for CO\n 2<\/jats:sub>\n capture, offering high stability, environmental friendliness, and scalability. The present theoretical study focused on the evaluation of 12 ILs for the capture of up to 5 CO\n 2<\/jats:sub>\n molecules. The 12 ILs are based on imidazole and fluorine, [C\n 8<\/jats:sub>\n H\n 4<\/jats:sub>\n F\n 13<\/jats:sub>\n mim]\n +<\/jats:sup>\n [BF\n 4<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n , [C\n 8<\/jats:sub>\n H\n 4<\/jats:sub>\n F\n 13<\/jats:sub>\n mim]\n +<\/jats:sup>\n [TFO]\n \u2212<\/jats:sup>\n , [Dmim]\n +<\/jats:sup>\n [BF\n 4<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n , [Dmim]\n +<\/jats:sup>\n [TFO]\n \u2212<\/jats:sup>\n , [Hmim]\n +<\/jats:sup>\n [FAP]\n \u2212<\/jats:sup>\n , [Dbim]\n +<\/jats:sup>\n [FAP]\n \u2212<\/jats:sup>\n , [Hmim]\n +<\/jats:sup>\n [methide]\n \u2212<\/jats:sup>\n , [Dbim]\n +<\/jats:sup>\n [methide]\n \u2212<\/jats:sup>\n , [Hmim]\n +<\/jats:sup>\n [(PFOc)SO\n 3<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n , [Omim]\n +<\/jats:sup>\n [(PFOc)SO\n 3<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n , [Hmim]\n +<\/jats:sup>\n [(PFBu)SO\n 3<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n , and [Omim]\n +<\/jats:sup>\n [(PFBu)SO\n 3<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n . A stochastic dynamic search algorithm was used to generate the structure of the nCO\n 2<\/jats:sub>\n -IL clusters, with n = 1 to 5. The molecular clusters were then optimized using Density Functional Theory (DFT) calculations to describe the nature of the interactions between the 12 ILs and CO\n 2<\/jats:sub>\n . Results show that CO\n 2<\/jats:sub>\n physisorps and preferentially interacts with anions, also fluorine substitution increasing CO\n 2<\/jats:sub>\n affinity. Cluster formation is exothermic and favored at lower temperatures. The physisorption is driven by weak van der Waals interactions. The [Dbim]\n +<\/jats:sup>\n [FAP]\n -<\/jats:sup>\n , [C\n 8<\/jats:sub>\n H\n 4<\/jats:sub>\n F\n 13<\/jats:sub>\n mim]\n +<\/jats:sup>\n [BF\n 4<\/jats:sub>\n ]\n \u2212<\/jats:sup>\n and [C\n 8<\/jats:sub>\n H\n 4<\/jats:sub>\n F\n 13<\/jats:sub>\n mim]\n +<\/jats:sup>\n [TFO]\n \u2212<\/jats:sup>\n ILs demonstrated the highest CO\n 2<\/jats:sub>\n binding capacity but at the simulated conditions the process is not spontaneous. These findings are useful for designing efficient CO\n 2<\/jats:sub>\n capture materials based on ILs.\n <\/jats:p>","DOI":"10.3389\/fchem.2026.1820345","type":"journal-article","created":{"date-parts":[[2026,5,28]],"date-time":"2026-05-28T06:20:18Z","timestamp":1779949218000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["CO2 capture by fluorinated-imidazolium based ionic liquids: a multiple minima hypersurfaces analysis"],"prefix":"10.3389","volume":"14","author":[{"given":"Jennifer","family":"Cuellar","sequence":"first","affiliation":[{"name":"L\u00ednea de Investigaci\u00f3n en Qu\u00edmica Computacional, Grupo de Investigaci\u00f3n GIFUJ, Departamento de Qu\u00edmica, Facultad de Ciencias, Pontificia Universidad Javeriana","place":["Bogot\u00e1, Colombia"]},{"name":"Departamento de Ciencias B\u00e1sicas y Modelado. Facultad de Ciencias Naturales e Ingenier\u00eda. 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