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CO2 Versus CH4 Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy
Fan Xie1,2, Melanie Schnell2,3
1Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China.
Angewandte Chemie (International Ed. in English)
|September 8, 2025
Summary
This study reveals a fluorinated aromatic ligand selectively binds carbon dioxide (CO2) over methane (CH4). This selectivity arises from distinct noncovalent interactions and binding sites for each gas molecule.
Area of Science:
- Supramolecular Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Understanding gas-ligand interactions is crucial for developing selective capture materials.
- Aromatic systems with fluorination offer unique electronic properties for noncovalent interactions.
Purpose of the Study:
- To investigate the cluster growth behavior of carbon dioxide (CO2) and methane (CH4) on a 1,2,3-trifluorobenzene ligand.
- To elucidate the distinct binding sites and noncovalent interactions governing CO2 and CH4 adsorption.
Main Methods:
- Broadband rotational spectroscopy for unambiguous complex structure identification.
- Extensive theoretical calculations to complement experimental findings.
Main Results:
- Methane (CH4) binds via three weak hydrogen bonds to the fluorinated π system without self-interactions.
- Carbon dioxide (CO2) exhibits diverse and stronger interactions, including tetrel bonding and π-π stacking, with significant CO2 self-interactions.
- The fluorinated aromatic ligand demonstrates higher capacity and selectivity for CO2 over CH4.
Conclusions:
- The study highlights the contrasting binding mechanisms of CO2 and CH4 on fluorinated aromatic systems.
- The observed selectivity is attributed to differences in intermolecular interactions and aggregation patterns.
- This research provides insights into designing selective adsorbents for gas separation applications.
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