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NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study
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dc.contributor.author | Ke, Zhipeng | |
dc.contributor.author | Jamieson, Lauren | |
dc.contributor.author | Dawson, Daniel M. | |
dc.contributor.author | Ashbrook, Sharon E. | |
dc.contributor.author | Buehl, Michael | |
dc.date.accessioned | 2020-10-19T23:38:42Z | |
dc.date.available | 2020-10-19T23:38:42Z | |
dc.date.issued | 2019-04-20 | |
dc.identifier | 258579021 | |
dc.identifier | e9144482-0102-4a07-99ea-da8bba07b920 | |
dc.identifier | 85065447840 | |
dc.identifier | 000472018500004 | |
dc.identifier.citation | Ke , 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 . https://doi.org/10.1016/j.ssnmr.2019.04.004 | en |
dc.identifier.issn | 0926-2040 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/56861303 | |
dc.identifier.other | ORCID: /0000-0002-4538-6782/work/56862233 | |
dc.identifier.other | ORCID: /0000-0002-3396-8857/work/56862298 | |
dc.identifier.other | ORCID: /0000-0002-8110-4535/work/59464846 | |
dc.identifier.uri | https://hdl.handle.net/10023/20802 | |
dc.description | We 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.abstract | We 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.format.extent | 577461 | |
dc.language.iso | eng | |
dc.relation.ispartof | Solid State Nuclear Magnetic Resonance | en |
dc.subject | QD Chemistry | en |
dc.subject | DAS | en |
dc.subject.lcc | QD | en |
dc.title | NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study | en |
dc.type | Journal item | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1016/j.ssnmr.2019.04.004 | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2020-10-20 | |
dc.identifier.grantnumber | EP/M022501/1 | en |
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