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In this study, we demonstrate that the IL [BMIm][BF4], employed as an ionothermal medium, plays a dual role as both solvent and structure-directing agent, enabling the formation of a two-dimensional copper\u2013terephthalate network (Cu-BDC-2), which differs from the material obtained via conventional solvothermal synthesis (Cu-BDC-1). Structural and spectroscopic analyses reveal that IL-derived species remain associated with the framework surface, directly influencing its physicochemical properties. CO2 adsorption measurements at 85\u00a0\u00b0C show that Cu-BDC-2 exhibits enhanced interactions with CO2, attributed to the effect of IL-derived species. In contrast, theoretical calculations indicate that, in Cu-BDC-1, van der Waals interactions between CO2 and the aromatic linkers dominate the adsorption process. Furthermore, the GFN1 \u2212 xTB method shows good agreement with DFT + U results, highlighting its potential as a computationally efficient approach for screening such systems. These findings demonstrate that ionothermal synthesis is an effective strategy for modulating both the structure and surface functionality of MOF-based materials, opening new perspectives for their applications.<\/jats:p>","DOI":"10.1063\/5.0335653","type":"journal-article","created":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T11:34:37Z","timestamp":1781004877000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Ionic liquid induced structural transformation in a copper-based MOF synthesis: Experimental and DFT investigations"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8018-2216","authenticated-orcid":false,"given":"Jarede S.","family":"Martins","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidade Federal Fluminense 1 , Outeiro de S\u00e3o Jo\u00e3o Batista, 24020-141 Niter\u00f3i, RJ,","place":["Brazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1944-9030","authenticated-orcid":false,"given":"Carolina B. 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