NMR crystallography of zeolites : How far can we go without diffraction data?

Copyright © 2018 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 57(2019), 5 vom: 09. Mai, Seite 167-175
1. Verfasser: Brouwer, Darren H (VerfasserIn)
Weitere Verfasser: Van Huizen, Jared
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2019
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't 29Si NMR crystallography X-ray diffraction algorithm density functional theory optimization porous materials solid-state NMR mehr... structure determination zeolites
Beschreibung
Zusammenfassung:Copyright © 2018 John Wiley & Sons, Ltd.
Nuclear magnetic resonance (NMR) crystallography-an approach to structure determination that seeks to integrate solid-state NMR spectroscopy, diffraction, and computation methods-has emerged as an effective strategy to determine structures of difficult-to-characterize materials, including zeolites and related network materials. This paper explores how far it is possible to go in determining the structure of a zeolite framework from a minimal amount of input information derived only from solid-state NMR spectroscopy. It is shown that the framework structure of the fluoride-containing and tetramethylammonium-templated octadecasil clathrasil material can be solved from the 1D 29 Si NMR spectrum and a single 2D 29 Si NMR correlation spectrum alone, without the space group and unit cell parameters normally obtained from diffraction data. The resulting NMR-solved structure is in excellent agreement with the structures determined previously by diffraction methods. It is anticipated that NMR crystallography strategies like this will be useful for structure determination of other materials, which cannot be solved from diffraction methods alone
Beschreibung:Date Completed 18.09.2019
Date Revised 18.09.2019
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1097-458X
DOI:10.1002/mrc.4748