13C pNMR shifts of MOFs based on Cu(ii )-paddlewheel dimers - DFT predictions for spin-1/2 defects
PHYSICAL CHEMISTRY CHEMICAL PHYSICS(2023)
Abstract
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.
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