NMR crystallography of zeolites: How far can we go without diffraction data?. (28th May 2018)

• Record Type: Journal Article
• Authors: Brouwer, Darren H.; Van Huizen, Jared
• Other Names: Baias Maria guestEditor.
• Is Part Of: Magnetic resonance in chemistry. Volume 57:Number 5(2019)
• Page Start: 167
• Page End: 175
• Publication Date: 2018-05-28
• Subjects: 29Si -- algorithm -- density functional theory -- NMR crystallography -- optimization -- porous materials -- solid‐state NMR -- structure determination -- X‐ray diffraction -- zeolites; Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.4748
• Languages: English
• ISSNs: 0749-1581

Abstract

Abstract : 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. Abstract : A nuclear magnetic resonance crystallography strategy for structure determination of zeolites and related materials is described and successfully applied which employs a minimal amount of solid‐state nuclear magnetic resonance information, without using space group and unit cell parameters normally obtained from diffraction experiments.