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  • Title: Insight into Carbocation-Induced Noncovalent Interactions in the Methanol-to-Olefins Reaction over ZSM-5 Zeolite by Solid-State NMR Spectroscopy.
    Author: Wang C, Chu Y, Hu M, Cai W, Wang Q, Qi G, Li S, Xu J, Deng F.
    Journal: Angew Chem Int Ed Engl; 2021 Dec 13; 60(51):26847-26854. PubMed ID: 34636120.
    Abstract:
    Carbocations such as cyclic carbenium ions are important intermediates in the zeolite-catalyzed methanol-to-olefins (MTO) reaction. The MTO reaction propagates through a complex hydrocarbon pool process. Understanding the carbocation-involved hydrocarbon pool reaction on a molecular level still remains challenging. Here we show that electron-deficient cyclopentenyl cations stabilized in ZSM-5 zeolite are able to capture the alkanes, methanol, and olefins produced during MTO reaction via noncovalent interactions. Intermolecular spatial proximities/interactions are identified by using two-dimensional 13 C-13 C correlation solid-state NMR spectroscopy. Combined NMR experiments and theoretical analysis suggests that in addition to the dispersion and CH/π interactions, the multiple functional groups in the cyclopentenyl cations produce strong attractive force via cation-induced dipole, cation-dipole and cation-π interactions. These carbocation-induced noncovalent interactions modulate the product selectivity of hydrocarbon pool reaction.
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