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dc.contributor.authorFusco, Edoardo
dc.contributor.authorAshbrook, Sharon E.
dc.contributor.authorBuehl, Michael
dc.identifier.citationFusco , 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 .
dc.identifier.otherPURE: 295972044
dc.identifier.otherPURE UUID: f68faceb-81a5-4d98-a011-451c6a2705cd
dc.identifier.otherORCID: /0000-0002-1095-7143/work/146464988
dc.identifier.otherORCID: /0000-0002-4538-6782/work/146465065
dc.descriptionM.B. thanks the EaStCHEM School of Chemistry for support.en
dc.description.abstractWe 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.
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.rightsCopyright © 2023 The Authors. Open Access. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.en
dc.subjectQD Chemistryen
dc.title13C pNMR shifts of MOFs based on Cu(II)-paddlewheel dimers - DFT predictions for spin-½ defectsen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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