Influence of zeolite confinement effects on cation-π interactions in methanol-to-hydrocarbon conversion

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.

Automated summary

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.