13C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-½ defects
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We present DFT predictions (CAM-B3LYP/II level) for the paramagnetic Nuclear Magnetic Resonance (pNMR) spectra of small molecular models based on the Cu(II)-paddlewheel dimer motif that is present in Metal-Organic Frameworks (MOFs, notably the HKUST and STAM families). We explore potential point defects with spin-1/2 discovered through electron paramagnetic resonance (EPR) experiments. We consider defects through substitution of one Cu(II) centre in the dimer with protons, or through one-electron reduction, affording a mixed-valence dimer. While most of the defects have predicted pNMR shifts at room temperature in the range of those for the non-defective MOFs, their detection and assignment should be possible based on their distinct temperature dependence.
Fusco , E , Ashbrook , S E & Buehl , M 2023 , ' 13 C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-½ defects ' , Physical Chemistry Chemical Physics , vol. Advance Article . https://doi.org/10.1039/D3CP04618D
Physical Chemistry Chemical Physics
Copyright © 2023 The Authors. Open Access. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
DescriptionM.B. thanks the EaStCHEM School of Chemistry for support.
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