13C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-½ defects

Edoardo Fusco, Sharon E. Ashbrook, Michael Buehl*

*Corresponding author for this work

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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.
Original languageEnglish
Pages (from-to)31898-31906
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume25
Issue number46
Early online date7 Nov 2023
DOIs
Publication statusPublished - 14 Dec 2023

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