13C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-1/2 defects.
Phys Chem Chem Phys
; 25(46): 31898-31906, 2023 Nov 29.
Article
em En
| MEDLINE
| ID: mdl-37971425
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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01-internacional
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MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2023
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Article