Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes
MetadataShow full item record
We present a strategy for predicting the unusual 1H and 13C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1H-13C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.
Dawson , D M , Ke , Z , Mack , F M , Doyle , R , Bignami , G P M , Smellie , I A , Buehl , M & Ashbrook , S E 2017 , ' Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes ' , Chemical Communications , vol. 53 , no. 76 , pp. 10512-10515 . https://doi.org/10.1039/C7CC05098D
© 2017 the Author(s). 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/10.1039/C7CC05098D
DescriptionThis 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. MB would like to thank EaStCHEM and the School of Chemistry for support and access to a computer cluster maintained by Dr. H. Früchtl. ZK gratefully acknowledges a scholarship from the China Scholarship Council. For research data supporting this publication see DOI: http://dx.doi.org/10.17630/9061ace0-88fb-4a55-a1eb-05e020f369fd.
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.