Identification of tert-Butyl Cations in Zeolite H-ZSM-5: Evidence from NMR Spectroscopy and DFT Calculations
Identification of tert-Butyl Cations in Zeolite H-ZSM-5: Evidence from NMR Spectroscopy and DFT Calculations
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H-ZSM-5 沸石中叔丁基阳离子的鉴定：来自 NMR 波谱和 DFT 计算的证据
DOI：
10.1002/anie.201502748
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发表时间：
2015-07-20
影响因子：
16.6
通讯作者：
Hunger, Michael
中科院分区：
文献类型：
--
作者：
Dai, Weili;Wang, Chuanming;Hunger, Michael
叔丁基阳离子是酸催化非均相反应的重要中间体，迄今为止，还没有实验证据证明叔丁基阳离子在固体酸上的存在。结合密度泛函数理论（DFT）计算和H-1/C-13魔角自旋核磁共振波谱，在H-ZSM-5分子筛上通过氨捕获异丁烯转化叔丁基阳离子，成功鉴定了叔丁基阳离子。
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 H-1/C-13 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.