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dc.contributor.authorKe, Zhipeng
dc.contributor.authorJamieson, Lauren
dc.contributor.authorDawson, Daniel M.
dc.contributor.authorAshbrook, Sharon E.
dc.contributor.authorBuehl, Michael
dc.identifier.citationKe , Z , Jamieson , L , Dawson , D M , Ashbrook , S E & Buehl , M 2019 , ' NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study ' , Solid State Nuclear Magnetic Resonance , vol. In press .
dc.identifier.otherORCID: /0000-0002-1095-7143/work/56861303
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56862233
dc.identifier.otherORCID: /0000-0002-3396-8857/work/56862298
dc.identifier.otherORCID: /0000-0002-8110-4535/work/59464846
dc.descriptionWe thank EaStCHEM and the School of Chemistry for support. Computations were carried out on a local Opteron PC cluster maintained by Dr. H. Früchtl. This work was supported by the EPSRC through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1. SEA would also like to thank the Royal Society and Wolfson Foundation for a merit award. ZK gratefully appreciates a scholarship from the China Scholarship Council (CSC).en
dc.description.abstractWe report solid-state 13C NMR spectra of urea-loaded copper benzoate, Cu2(C6H5CO2)4.2(urea), a simplified model for copper paddlewheel-based metal-organic frameworks (MOFs), along with first-principles density functional theory (DFT) computation of the paramagnetic NMR (pNMR) chemical shifts. Assuming a Boltzmann distribution between a diamagnetic open-shell singlet ground state (in a broken-symmetry Kohn-Sham DFT description) and an excited triplet state, the observed δ(13C) values are reproduced reasonably well at the PBE0-⅓/IGLO-II//PBE0-D3/AE1 level. Using the proposed assignments of the signals, the mean absolute deviation between computed and observed 13C chemical shifts is below 30 ppm over a range of more than 1100 ppm.
dc.relation.ispartofSolid State Nuclear Magnetic Resonanceen
dc.subjectQD Chemistryen
dc.titleNMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT studyen
dc.typeJournal itemen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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