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13C pNMR of “crumple zone” Cu(II) isophthalate metal-organic frameworks

Research output: Contribution to journalArticle


Daniel M. Dawson, Charlotte E. F. Sansome, Lauren N. McHugh, Matthew J. McPherson, Laura J. McCormick McPherson, Russell E. Morris, Sharon E. Ashbrook

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NMR spectroscopy of paramagnetic materials (pNMR) has the potential to provide great structural insight, but many challenges remain in interpreting the spectra in detail. This work presents a study of a series of structurally analogous metal-organic frameworks (MOFs) based on 5-substituted isophthalate linkers and Cu(II) paddlewheel dimers, of interest owing to their “crumple zone” structural rearrangement on dehydration/rehydration. 13C MAS NMR spectra of the MOFs reveal a wide variation in the observed resonance position for chemically similar C species in the different MOFs but, despite this, resonances are overlapped in several cases. However, by considering a combination of the integration of quantitative spectra, the resonance position as a function of temperature and T1 relaxation measurements, the spectra can be fully assigned. It is also demonstrated that the prototypical MOF in this series, STAM-1, displays a similar crumple zone rearrangement on dehydration to the well-characterised 5-ethoxyisophthalate MOF (STAM-17-OEt) although, while the materials have similar local C environments, dehydrated STAM-1 exhibits less long-range order.


Original languageEnglish
JournalSolid State Nuclear Magnetic Resonance
VolumeIn press
Early online date14 May 2019
Publication statusE-pub ahead of print - 14 May 2019

    Research areas

  • Paramagnetic NMR, Metal-organic frameworks, 13C, Fast magic angle spinning, Cu(II), Paddlewheel dimer

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