Identification of tert-butyl cation in H-ZSM-5 zeolite: Evidence from NMR spectroscopy and DFT calculations

时间:2015-06-11浏览:1540

Identification of tert-butyl cation in H-ZSM-5 zeolite: Evidence from NMR spectroscopy and DFT calculations
Weili Dai †, Chuanming Wang †, Xianfeng Yi, Anmin Zheng, Landong Li*, Guangjun Wu, Naijia Guan, Zaiku Xie*, Michael Dyballa, Michael Hunger*
Angew Chem Int Ed, 2015, 54: 8783-8786   [ pdf ]



论文摘要: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 1H/13C 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.