Identification of tert‐Butyl Cations in Zeolite H‐ZSM‐5: Evidence from NMR Spectroscopy and DFT Calculations1. Issue 30 (11th June 2015)

• Record Type: Journal Article
• Authors: Dai, Weili; Wang, Chuanming; Yi, Xianfeng; Zheng, Anmin; Li, Landong; Wu, Guangjun; Guan, Naijia; Xie, Zaiku; Dyballa, Michael; Hunger, Michael
• Is Part Of: Angewandte Chemie international edition. Volume 54:Issue 30(2015)
• Page Start: 8783
• Page End: 8786
• Publication Date: 2015-06-11
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201502748
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Experimental evidence for the presence of <italic>tert</italic>‐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 <italic>tert</italic>‐butyl cation was successfully identified on zeolite H‐ZSM‐5 upon conversion of isobutene by capturing this intermediate with ammonia.</p> </abstract>