title: Insight into the formation of the tert-butyl cation confined inside H-ZSM-5 zeolite from NMR spectroscopy and DFT calculations.
abstract: Solid-state NMR experiments and DFT calculations have been carried out to determine the complex structures of coadsorbed (13)C-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, (13)C-(27)Al double-resonance solid-state NMR spectroscopy is adopted to determine the host/guest interaction between the carbocation and the zeolite framework.
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
authors.forename: Mengdi
authors.initials: M
authors.lastname: Huang
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Yi
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn.
authors.forename: Yueying
authors.initials: Y
authors.lastname: Chu
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, P. R. China.
authors.forename: Weili
authors.initials: W
authors.lastname: Dai
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, P. R. China.
authors.forename: Landong
authors.initials: L
authors.lastname: Li
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn.
authors.forename: Anmin
authors.initials: A
authors.lastname: Zheng
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, the Chinese Academia of Sciences, Wuhan 430071, P. R. China. zhenganm@wipm.ac.cn dengf@wipm.ac.cn.
authors.forename: Feng
authors.initials: F
authors.lastname: Deng