Journal
CHEMICAL COMMUNICATIONS
Volume 58, Issue 66, Pages 9242-9245Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cc02216h
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Funding
- National Natural Science Foundation of China [22072165, 21733013, 22127801, U1932218, 21991092, 22061130202]
- Youth Innovation Promotion Association of the Chinese Academy of Sciences [2021329, 2019326]
- Natural Science Foundation of Hubei Province of China [S22H120101]
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By using spectroscopy and calculations, this study clarified the nature of cation-pi interactions between cyclopentenyl cations and benzene over different zeolites. The zeolite structure affects the arrangements of the cations and benzene, leading to different cation-pi interaction strengths. Stronger cation-pi interactions facilitate bimolecular reactions and coke species formation.
By using 2D C-13-C-13 correlation MAS NMR spectroscopy and DFT calculations, the nature of cation-pi interactions between cyclopentenyl cations and benzene was clarified over H-ZSM-5, H-beta and H-SSZ-13 zeolites. The cation-pi interactions are favored over H-beta and H-SSZ-13 with large channels or cages. The zeolite structure is identified to affect the arrangements of cyclopentenyl cations and benzene in the confined environment, leading to different extents of overlapping of positive-negative charge centers and cation-pi interaction strength. The stronger cation-pi interactions facilitate the bimolecular reactions between cyclopentenyl cations and benzene and the formation of coke species.
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