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| Home > Publications database > CO$_2$ Versus CH$_4$ Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy > print |
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| 001 | 639382 | ||
| 005 | 20251119161932.0 | ||
| 024 | 7 | _ | |a 10.1002/ange.202513517 |2 doi |
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| 100 | 1 | _ | |a Xie, Fan |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a CO$_2$ Versus CH$_4$ Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy |
| 260 | _ | _ | |a Weinheim |c 2025 |b Wiley-VCH |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 500 | _ | _ | |a The authors acknowledge financial support by the Deutsche Forschungsgemeinschaft in the context of the priority program SPP1807 |
| 520 | _ | _ | |a The 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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| 700 | 1 | _ | |a Schnell, Melanie |0 P:(DE-H253)PIP1013514 |b 1 |
| 773 | _ | _ | |a 10.1002/ange.202513517 |g Vol. 137, no. 43, p. e202513517 |0 PERI:(DE-600)1479266-7 |n 43 |p e202513517 |t Angewandte Chemie |v 137 |y 2025 |x 0932-2132 |
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