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Issue 70, 2016
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Insight into the formation of the tert-butyl cation confined inside H-ZSM-5 zeolite from NMR spectroscopy and DFT calculations

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Abstract

Solid-state NMR experiments and DFT calculations have been carried out to determine the complex structures of coadsorbed 13C-labeled tert-butanol and NH3 in acidic H-ZSM-5 zeolite. It is found, besides the physically adsorbed tert-butanol/NH4+ complex on Brønsted acid sites, the tert-butylamine cation is formed as well, confirming the presence of the tert-butyl cation confined in zeolite channels. Furthermore, 13C–27Al double-resonance solid-state NMR spectroscopy is adopted to determine the host/guest interaction between the carbocation and the zeolite framework.

Graphical abstract: Insight into the formation of the tert-butyl cation confined inside H-ZSM-5 zeolite from NMR spectroscopy and DFT calculations

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Publication details

The article was received on 14 Jun 2016, accepted on 05 Jul 2016 and first published on 05 Jul 2016


Article type: Communication
DOI: 10.1039/C6CC04943E
Citation: Chem. Commun., 2016,52, 10606-10608
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    Insight into the formation of the tert-butyl cation confined inside H-ZSM-5 zeolite from NMR spectroscopy and DFT calculations

    M. Huang, Q. Wang, X. Yi, Y. Chu, W. Dai, L. Li, A. Zheng and F. Deng, Chem. Commun., 2016, 52, 10606
    DOI: 10.1039/C6CC04943E

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