NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study
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.
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
Publication
Solid State Nuclear Magnetic Resonance
Status
Peer reviewed
ISSN
0926-2040Type
Journal item
Rights
Copyright © 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 https://doi.org/10.1016/j.ssnmr.2019.04.004
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).Collections
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