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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.otherPURE: 258579021
dc.identifier.otherPURE UUID: e9144482-0102-4a07-99ea-da8bba07b920
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.otherScopus: 85065447840
dc.identifier.otherORCID: /0000-0002-8110-4535/work/59464846
dc.identifier.otherWOS: 000472018500004
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.rightsCopyright © 2019 Published by Elsevier Inc. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
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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