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  Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies

Lokare, K. S., Braun‐Cula, B., Limberg, C., Jorewitz, M., Kelly, J. T., Asmis, K. R., et al. (2019). Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies. Angewandte Chemie International Edition, 58(3), 902-906. doi:10.1002/anie.201810130.

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 Creators:
Lokare, Kapil Shyam1, Author
Braun‐Cula, Beatrice1, Author
Limberg, Christian1, 2, Author
Jorewitz, Marcel3, Author
Kelly, John T.3, Author
Asmis, Knut R.3, Author              
Leach, Stephen1, Author
Baldauf, Carsten4, Author              
Goikoetxea, Itziar1, Author
Sauer, Joachim1, 2, Author
Affiliations:
1Humboldt-Universität zu Berlin, Institut für Chemie, Brook-Taylor-Straße 2, 12489, Berlin, Germany, ou_persistent22              
2IRIS-Adlershof, 12489, Berlin, Germany, ou_persistent22              
3Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
4Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: Even though aluminas and aluminosilicates have found widespread application, a consistent molecular understanding of their surface heterogeneity and the behavior of defects resulting from hydroxylation/dehydroxylation remains unclear. Here, we study the well‐defined molecular model compound, [Al32-OH)3(THF)3(PhSi(OSiPh2O3)2], 1, to gain insight into the acid–base reactivity of cyclic trinuclear Al32‐OH)3 moieties at the atomic level. We find that, like zeolites, they are sufficiently acidic to catalyze the isomerization of olefins. DFT and gas phase vibrational spectroscopy on solvent‐free and deprotonated 1 show that the six‐membered ring structure of its Al32‐OH)3 core is unstable with respect to deprotonation of one of its hydroxy groups and rearranges into two edge‐sharing four‐membered rings. This renders AlIV−O(H)−AlIV units strong acid sites, and all results together suggest that their acidity is similar to that of zeolitic SiIV−O(H)−AlIV groups.

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Language(s): eng - English
 Dates: 2018-09-032019-01-072019-01-14
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.201810130
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Title: Angewandte Chemie International Edition
  Other : Angew. Chem. Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: 5 Volume / Issue: 58 (3) Sequence Number: - Start / End Page: 902 - 906 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851