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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)5971-5976
Number of pages6
JournalAngewandte Chemie - International Edition
Volume54
Issue number20
DOIs
StatePublished - May 11 2015

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Discrete Fourier transforms
X ray powder diffraction
Nuclear magnetic resonance spectroscopy
Density functional theory
Protons
Crystal structure
Metals
Nuclear magnetic resonance
Experiments

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

Cite this

Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations. / Baias, Maria; Lesage, Anne; Aguado, Sonia; Canivet, Jerome; Moizan-Basle, Virginie; Audebrand, Nathalie; Farrusseng, David; Emsley, Lyndon.

In: Angewandte Chemie - International Edition, Vol. 54, No. 20, 11.05.2015, p. 5971-5976.

Research output: Contribution to journalArticle

Baias, Maria ; Lesage, Anne ; Aguado, Sonia ; Canivet, Jerome ; Moizan-Basle, Virginie ; Audebrand, Nathalie ; Farrusseng, David ; Emsley, Lyndon. / Superstructure of a substituted zeolitic imidazolate metal-organic framework determined by combining proton solid-state NMR spectroscopy and DFT calculations. In: Angewandte Chemie - International Edition. 2015 ; Vol. 54, No. 20. pp. 5971-5976.
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