Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations

Maria Baias; Anne Lesage; Sonia Aguado; Jerome Canivet; Virginie Moizan-Basle; Nathalie Audebrand; David Farrusseng; Lyndon Emsley

doi:10.1002/anie.201500518

Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations

Maria Baias, Anne Lesage, Sonia Aguado, Jerome Canivet, Virginie Moizan-Basle, Nathalie Audebrand, David Farrusseng, Lyndon Emsley

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

We report the supercell crystal structure of a ZIF-8 analog substituted imidazolate metal-organic framework (SIM-1) obtained by combining solid-state nuclear magnetic resonance and powder X-ray diffraction experiments with density functional theory calculations.

Original language	English (US)
Pages (from-to)	5971-5976
Number of pages	6
Journal	Angewandte Chemie - International Edition
Volume	54
Issue number	20
DOIs	https://doi.org/10.1002/anie.201500518
State	Published - May 11 2015

Keywords

X-ray diffraction
density functional calculations
metal-organic frameworks
porous materials
solid-state NMR spectroscopy

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1002/anie.201500518

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Baias, M., Lesage, A., Aguado, S., Canivet, J., Moizan-Basle, V., Audebrand, N., Farrusseng, D., & Emsley, L. (2015). Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations. Angewandte Chemie - International Edition, 54(20), 5971-5976. https://doi.org/10.1002/anie.201500518

Baias, M, Lesage, A, Aguado, S, Canivet, J, Moizan-Basle, V, Audebrand, N, Farrusseng, D & Emsley, L 2015, 'Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations', Angewandte Chemie - International Edition, vol. 54, no. 20, pp. 5971-5976. https://doi.org/10.1002/anie.201500518

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abstract = "We report the supercell crystal structure of a ZIF-8 analog substituted imidazolate metal-organic framework (SIM-1) obtained by combining solid-state nuclear magnetic resonance and powder X-ray diffraction experiments with density functional theory calculations.",

keywords = "X-ray diffraction, density functional calculations, metal-organic frameworks, porous materials, solid-state NMR spectroscopy",

author = "Maria Baias and Anne Lesage and Sonia Aguado and Jerome Canivet and Virginie Moizan-Basle and Nathalie Audebrand and David Farrusseng and Lyndon Emsley",

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AU - Canivet, Jerome

AU - Moizan-Basle, Virginie

AU - Audebrand, Nathalie

AU - Farrusseng, David

AU - Emsley, Lyndon

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KW - metal-organic frameworks

KW - porous materials

KW - solid-state NMR spectroscopy

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Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations

Abstract

Keywords

ASJC Scopus subject areas

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