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17O NMR spectroscopy of crystalline microporous materials

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17O NMR spectroscopy of crystalline microporous materials. / Ashbrook, Sharon E.; Davis, Zachary; Morris, Russell; Rice, Cameron M.

In: Chemical Science, Vol. Advance Article, 25.02.2021.

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Ashbrook, SE, Davis, Z, Morris, R & Rice, CM 2021, '17O NMR spectroscopy of crystalline microporous materials', Chemical Science, vol. Advance Article. https://doi.org/10.1039/D1SC00552A

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Ashbrook, S. E., Davis, Z., Morris, R., & Rice, C. M. (2021). 17O NMR spectroscopy of crystalline microporous materials. Chemical Science, Advance Article. https://doi.org/10.1039/D1SC00552A

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Ashbrook SE, Davis Z, Morris R, Rice CM. 17O NMR spectroscopy of crystalline microporous materials. Chemical Science. 2021 Feb 25;Advance Article. https://doi.org/10.1039/D1SC00552A

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Ashbrook, Sharon E. ; Davis, Zachary ; Morris, Russell ; Rice, Cameron M. / 17O NMR spectroscopy of crystalline microporous materials. In: Chemical Science. 2021 ; Vol. Advance Article.

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@article{ac88981d4c0147b3b0a5c95f2ddfcf21,
title = "17O NMR spectroscopy of crystalline microporous materials",
abstract = "Microporous materials, containing pores and channels ofsimilar dimensions to small molecules have a range of applications incatalysis, gas storage and separation and in drug delivery. Their complexstructure, often containing different types and levels of positional,compositional and temporal disorder, makes structural characterisationchallenging, with information on both long-range order and the localenvironment required to understand the structure-property relationships andimprove the future design of functional materials. In principle, 17O NMR spectroscopy should offer an ideal tool, with oxygen atoms lining the poresof many zeolites and phosphate frameworks, playing a vital role in host-guestchemistry and reactivity, and linking the organic and inorganic components ofmetal-organic frameworks (MOFs). However, routine study is challenging,primarily as a result of the low natural abundance of this isotope (0.037%), exacerbatedby the presence of the quadrupolar interaction that broadens the spectral linesand hinders the extraction of information. In this Perspective, we willhighlight the current state-of-the-art for 17O NMR of microporousmaterials, focusing in particular on cost-effective and atom-efficientapproaches to enrichment, the use of enrichment to explore chemical reactivity,the challenge of spectral interpretation and the approaches used to help thisand the information that can be obtained from NMR spectra. Finally, we willturn to the remaining challenges, including further improving sensitivity, thehigh-throughput generation of multiple structural models for computationalstudy and the possibility of in situand in operando measurements, andgive a personal perspective on how these required improvements can be used to helpsolve important problems in microporous materials chemistry.",
author = "Ashbrook, {Sharon E.} and Zachary Davis and Russell Morris and Rice, {Cameron M.}",
note = "The authors would like to thank the ERC (EU FP7 Consolidator Grant 614290 EXONMR and Advanced Grant 787073 ADOR) and EPSRC (EP/N509759/1) for a studentship for CMR.",
year = "2021",
month = feb,
day = "25",
doi = "10.1039/D1SC00552A",
language = "English",
volume = "Advance Article",
journal = "Chemical Science",
issn = "2041-6520",
publisher = "Royal Society of Chemistry",

}

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TY - JOUR

T1 - 17O NMR spectroscopy of crystalline microporous materials

AU - Ashbrook, Sharon E.

AU - Davis, Zachary

AU - Morris, Russell

AU - Rice, Cameron M.

N1 - The authors would like to thank the ERC (EU FP7 Consolidator Grant 614290 EXONMR and Advanced Grant 787073 ADOR) and EPSRC (EP/N509759/1) for a studentship for CMR.

PY - 2021/2/25

Y1 - 2021/2/25

N2 - Microporous materials, containing pores and channels ofsimilar dimensions to small molecules have a range of applications incatalysis, gas storage and separation and in drug delivery. Their complexstructure, often containing different types and levels of positional,compositional and temporal disorder, makes structural characterisationchallenging, with information on both long-range order and the localenvironment required to understand the structure-property relationships andimprove the future design of functional materials. In principle, 17O NMR spectroscopy should offer an ideal tool, with oxygen atoms lining the poresof many zeolites and phosphate frameworks, playing a vital role in host-guestchemistry and reactivity, and linking the organic and inorganic components ofmetal-organic frameworks (MOFs). However, routine study is challenging,primarily as a result of the low natural abundance of this isotope (0.037%), exacerbatedby the presence of the quadrupolar interaction that broadens the spectral linesand hinders the extraction of information. In this Perspective, we willhighlight the current state-of-the-art for 17O NMR of microporousmaterials, focusing in particular on cost-effective and atom-efficientapproaches to enrichment, the use of enrichment to explore chemical reactivity,the challenge of spectral interpretation and the approaches used to help thisand the information that can be obtained from NMR spectra. Finally, we willturn to the remaining challenges, including further improving sensitivity, thehigh-throughput generation of multiple structural models for computationalstudy and the possibility of in situand in operando measurements, andgive a personal perspective on how these required improvements can be used to helpsolve important problems in microporous materials chemistry.

AB - Microporous materials, containing pores and channels ofsimilar dimensions to small molecules have a range of applications incatalysis, gas storage and separation and in drug delivery. Their complexstructure, often containing different types and levels of positional,compositional and temporal disorder, makes structural characterisationchallenging, with information on both long-range order and the localenvironment required to understand the structure-property relationships andimprove the future design of functional materials. In principle, 17O NMR spectroscopy should offer an ideal tool, with oxygen atoms lining the poresof many zeolites and phosphate frameworks, playing a vital role in host-guestchemistry and reactivity, and linking the organic and inorganic components ofmetal-organic frameworks (MOFs). However, routine study is challenging,primarily as a result of the low natural abundance of this isotope (0.037%), exacerbatedby the presence of the quadrupolar interaction that broadens the spectral linesand hinders the extraction of information. In this Perspective, we willhighlight the current state-of-the-art for 17O NMR of microporousmaterials, focusing in particular on cost-effective and atom-efficientapproaches to enrichment, the use of enrichment to explore chemical reactivity,the challenge of spectral interpretation and the approaches used to help thisand the information that can be obtained from NMR spectra. Finally, we willturn to the remaining challenges, including further improving sensitivity, thehigh-throughput generation of multiple structural models for computationalstudy and the possibility of in situand in operando measurements, andgive a personal perspective on how these required improvements can be used to helpsolve important problems in microporous materials chemistry.

U2 - 10.1039/D1SC00552A

DO - 10.1039/D1SC00552A

M3 - Review article

VL - Advance Article

JO - Chemical Science

JF - Chemical Science

SN - 2041-6520

ER -

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