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000639382 1001_ $$0P:(DE-HGF)0$$aXie, Fan$$b0$$eCorresponding author
000639382 245__ $$aCO$_2$ Versus CH$_4$ Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy
000639382 260__ $$aWeinheim$$bWiley-VCH$$c2025
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000639382 500__ $$aThe authors acknowledge financial support by the Deutsche Forschungsgemeinschaft in the context of the priority program SPP1807
000639382 520__ $$aThe cluster growth behavior of CO$_2$ and CH$_4$ on an aromatic ligand has been studied through the unambiguous identification of complex structures of 1,2,3-trifluorobenzene-(CO$_2$)1–4 and -ß(CH4)1–2 using broadband rotational spectroscopy in conjunction with extensive theoretical calculations. The results reveal a contrast in the thermodynamically favorable ligand-gas 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$_4$ molecules bind to the fluorinated π system via three weak hydrogen bonds without CH$_4$ self-interactions, resulting in an effective structure displaced toward the dissociation limit. Conversely, CO$_2$ shows diverse and stronger intermolecular interactions with the fluorinated benzene, including F─C tetrel bonding, lone pair to π-hole interactions, $π–π$ stacking, and a significant contribution from CO$_2$ self-interactions. The thorough examination of ligand–gas interactions and aggregation patterns highlights the significant capacity and selectivity of the fluorinated aromatic ligand for accepting CO$_2$ over CH$_4$. 
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000639382 7001_ $$0P:(DE-H253)PIP1013514$$aSchnell, Melanie$$b1
000639382 773__ $$0PERI:(DE-600)1479266-7$$a10.1002/ange.202513517$$gVol. 137, no. 43, p. e202513517$$n43$$pe202513517$$tAngewandte Chemie$$v137$$x0932-2132$$y2025
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