tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides

tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides

All experimental attempts to identify the tert‐butyl carbenium ion in zeolites have been unsuccessful. Calculations with the hybrid MP2:DFT method predict that this ion is less stable than the isomeric surface species isobutene, isobutoxide, and tert‐butoxide, but once it has been formed as an inter...

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Bibliographic Details
Published in:Angewandte Chemie (International ed.) Vol. 49; no. 27; pp. 4678 - 4680
Main Authors: Tuma, Christian, Kerber, Torsten, Sauer, Joachim
Format: Journal Article
Language:English
Published: Weinheim Wiley-VCH Verlag 21-06-2010
WILEY-VCH Verlag
WILEY‐VCH Verlag
Subjects:
butene
carbenium ions
density functional theory
hydrocarbons
zeolites
Online Access:Get full text
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Summary:All experimental attempts to identify the tert‐butyl carbenium ion in zeolites have been unsuccessful. Calculations with the hybrid MP2:DFT method predict that this ion is less stable than the isomeric surface species isobutene, isobutoxide, and tert‐butoxide, but once it has been formed as an intermediate it will survive long enough (59 μs) to be detected by laser spectroscopy (see picture; O red, Si yellow, Al magenta, C green).
Bibliography:http://dx.doi.org/10.1002/anie.200907015
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ArticleID:ANIE200907015
ark:/67375/WNG-RWL3RCT8-3
This work has been supported by the Deutsche Forschungsgemeinschaft (priority programme 1155). We also thank the Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen (HLRN) for computing time.
Deutsche Forschungsgemeinschaft
This work has been supported by the Deutsche Forschungsgemeinschaft (priority programme 1155). We also thank the Norddeutscher Verbund für Hoch‐ und Höchstleistungsrechnen (HLRN) for computing time.
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ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200907015