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  Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted-Acid Sites in the Zeolite H-MFI

Windeck, H., Berger, F., & Sauer, J. (2023). Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted-Acid Sites in the Zeolite H-MFI. Angewandte Chemie International Edition, 62(25): e202303204. doi:10.1002/anie.202303204.

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Angew Chem Int Ed - 2023 - Windeck - Spectroscopic Signatures of Internal Hydrogen Bonds of Br nsted‐Acid Sites in the.pdf (Publisher version), 2MB
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Angew Chem Int Ed - 2023 - Windeck - Spectroscopic Signatures of Internal Hydrogen Bonds of Br nsted‐Acid Sites in the.pdf
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 Creators:
Windeck, Henning1, Author           
Berger, Fabian, Author
Sauer, Joachim, Author
Affiliations:
1Interface Science, Fritz Haber Institute, Max Planck Society, ou_2461712              

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 Abstract: The location of Brønsted-acid sites (bridging OH groups, b-OH) at different crystallographic positions of zeolite catalysts influences their reactivity due to varying confinement. Selecting the most stable b-OH conformers at each of the 12 T-sites (T=Si/Al) of H-MFI, a representative set of 26 conformers is obtained which includes free b-OH groups pointing into the empty pore space and b-OH groups forming H-bonds across five- or six-membered rings of TO4 tetrahedra. Chemically accurate coupled-cluster-quality calculations for periodic models show that the strength of internal H-bonds and, hence, the OH bond length vary substantially with the framework position. For 11 of the 19 H-bonded b-OH groups examined, our predictions fall into the full width at half maximum range of the experimental signals at 3250±175 cm−1 and 7.0±1.4 ppm which supports previously debated assignments of these signals to H-bonded b-OH sites.

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Language(s): eng - English
 Dates: 2023-03-032023-05-092023-06-19
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.202303204
 Degree: -

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Title: Angewandte Chemie International Edition
  Abbreviation : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: 5 Volume / Issue: 62 (25) Sequence Number: e202303204 Start / End Page: - Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851