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Identification of tert ‐Butyl Cations in Zeolite H‐ZSM‐5: Evidence from NMR Spectroscopy and DFT Calculations
Author(s) -
Dai Weili,
Wang Chuanming,
Yi Xianfeng,
Zheng Anmin,
Li Landong,
Wu Guangjun,
Guan Naijia,
Xie Zaiku,
Dyballa Michael,
Hunger Michael
Publication year - 2015
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201502748
Subject(s) - zeolite , magic angle spinning , chemistry , density functional theory , nuclear magnetic resonance spectroscopy , zsm 5 , spectroscopy , catalysis , magic angle , inorganic chemistry , computational chemistry , organic chemistry , physics , quantum mechanics
Experimental evidence for the presence of tert ‐butyl cations, which are important intermediates in acid‐catalyzed heterogeneous reactions, on solid acids has still not been provided to date. By combining density functional theory (DFT) calculations with 1 H/ 13 C magic‐angle‐spinning NMR spectroscopy, the tert ‐butyl cation was successfully identified on zeolite H‐ZSM‐5 upon conversion of isobutene by capturing this intermediate with ammonia.