A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra

Brouwer, Darren H.; Horvath, Matthew

doi:10.1016/j.ssnmr.2014.10.004

Cited by 16 publications

(18 citation statements)

References 39 publications

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“…The search for candidate structures was carried out using the simulated annealing algorithm reported previously, [12] with a modification that allowed the unit cell parameters to be optimized in addition to Si fractional coordinates.…”

Section: Structure Solutionmentioning

confidence: 99%

“…We have previously described a simulated annealing algorithm for solving zeolite framework structures from the NMR-derived site connectivity information. [12] Briefly, a cost function was designed based on expected nearest neighbour Si-Si distances and Si-Si-Si angles for those Si sites that 2D NMR correlation experiments reveal to be connected. The simulated annealing algorithm explores possible fractional atomic coordinates of the Si sites and seeks to find the global minimum of this cost function.…”

Section: Generating Candidate Structuresmentioning

confidence: 99%

“…For each starting set of unit cell parameters in each possible space group, 24 simulated annealing runs were carried out in parallel. Each simulated annealing run had 1,000 iterations and had an initial temperature of 3 (see our previous work [12] for a definition of simulated annealing temperatures), conditions which were demonstrated to successfully reconstruct all known zeolite frameworks with two crystallographic T sites.…”

Section: Generating Candidate Structuresmentioning

confidence: 99%

“…Our subsequent work in this area has involved stripping away these conditions and developing new structure solution strategies that rely on less and less input information. [8,12,13] This is important because several materials (e.g., layered silicates [9][10][11] ) may not possess full periodic ordering, in which case ascertaining (i) space group and/ or (ii) unit cell parameters from diffraction data is not feasible. Additionally, collecting (v) full sets of intersite 29 Si DQ build-up curves involves the lengthy acquisition of multiple two-dimensional spectra that is not feasible for all materials due to poor signal-to-noise and/or long relaxation times.…”

Section: Introductionmentioning

confidence: 99%

“…We have built upon our initial work in the NMR crystallography of zeolites, [2,3] by developing and applying strategies that do not require knowledge of the space group, [8] unit cell information, [13] or do not require the full set of intersite DQ build-up curves. [12,13] In this paper, we describe an NMR crystallography strategy that attempts to solve the structure of a zeolite framework structure with what we believe is the minimum amount of solid-state NMR data and initially using no information gleaned from diffraction experiments. This corresponds to solving the structure from only two key pieces of information in the list above: (iii) the number and occupancies of the Si sites obtained from a 1D 29 Si NMR spectrum and (iv) Si-O-Si connectivities between the sites obtained from a single 2D 29 Si DQ correlation spectrum.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

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

Brouwer

Huizen

2018

Magnetic Reson in Chemistry

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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 Si NMR spectrum and a single 2D 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.

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Section: Structure Solutionmentioning

confidence: 99%

Section: Generating Candidate Structuresmentioning

confidence: 99%

Section: Generating Candidate Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Brouwer

Huizen

2018

Magnetic Reson in Chemistry

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Recent Advances of Solid‐State NMR Spectroscopy for Microporous Materials

Lafon

Wang

et al. 2020

Advanced Materials

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< 2 nm), such as zeolites, metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and porous aromatic frameworks (PAFs), combine high specific surface areas, large pore volumes and shape-selectivity effects, which makes them key materials for a wide range of applications, including catalysis, gas separation/purification, ion exchange, gas storage, and sensing. The diverse framework compositions and functionalities of microporous materials represent a huge challenge for their structural characterization as well as evaluation of their performances. Analytic tools such as X-ray diffraction (XRD), electron microscopy and adsorption-desorption isotherms are now routinely employed for characterization of microporous materials in order to establish the structure-property relationships, and hence, to facilitate the rational design of advanced materials with improved property. However, the structure determination of porous materials using single crystal XRD requires high crystallinity and long-range ordering of the framework. Solid-state NMR (SSNMR) has emerged as a powerful spectroscopic technique with atomic-level resolution, complementary to XRD, in the investigation of structures in Microporous materials have attracted a rapid growth of research interest in materials science and the multidisciplinary area because of their wide applications in catalysis, separation, ion exchange, gas storage, drug release, and sensing. A fundamental understanding of their diverse structures and properties is crucial for rational design of high-performance materials and technological applications in industry. Solid-state NMR (SSNMR), capable of providing atomic-level information on both structure and dynamics, is a powerful tool in the scientific exploration of solid materials. Here, advanced SSNMR instruments and methods for characterization of microporous materials are briefly described. The recent progress of the application of SSNMR for the investigation of microporous materials including zeolites, metal-organic frameworks, covalent organic frameworks, porous aromatic frameworks, and layered materials is discussed with representative work. The versatile SSNMR techniques provide detailed information on the local structure, dynamics, and chemical processes in the confined space of porous materials. The challenges and prospects in SSNMR study of microporous and related materials are discussed.

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Applications of silicon-29 NMR spectroscopy

Brouwer¹

2023

Comprehensive Inorganic Chemistry III

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A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra

Cited by 16 publications

References 39 publications

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

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

Recent Advances of Solid‐State NMR Spectroscopy for Microporous Materials

Applications of silicon-29 NMR spectroscopy

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