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The results reveal a contrast in the thermodynamically favorable ligand\u2010gas binding sites and noncovalent interactions of the two gaseous molecules on the ligand. The observation of a tunneling splitting and large centrifugal distortions indicates that CH<jats:sub>4<\/jats:sub> molecules bind to the fluorinated \u03c0 system via three weak hydrogen bonds without CH<jats:sub>4<\/jats:sub> self\u2010interactions, resulting in an effective structure displaced toward the dissociation limit. Conversely, CO<jats:sub>2<\/jats:sub> shows diverse and stronger intermolecular interactions with the fluorinated benzene, including F\u2500C tetrel bonding, lone pair to \u03c0\u2010hole interactions, \u03c0\u2013\u03c0 stacking, and a significant contribution from CO<jats:sub>2<\/jats:sub> self\u2010interactions. The thorough examination of ligand\u2013gas interactions and aggregation patterns highlights the significant capacity and selectivity of the fluorinated aromatic ligand for accepting CO<jats:sub>2<\/jats:sub> over CH<jats:sub>4<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/anie.202513517","type":"journal-article","created":{"date-parts":[[2025,9,8]],"date-time":"2025-09-08T06:19:53Z","timestamp":1757312393000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["CO<sub>2<\/sub> Versus CH<sub>4<\/sub> Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy"],"prefix":"10.1002","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0353-2059","authenticated-orcid":false,"given":"Fan","family":"Xie","sequence":"first","affiliation":[{"name":"Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China  Hefei Anhui 230026 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