Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

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.

Citation

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

Publication

Chemical Communications

Status

Peer reviewed

DOI

https://doi.org/10.1039/C7CC05098D

ISSN

1359-7345

Type

Journal article

Rights

© 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

Description

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. 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.

Collections

University of St Andrews Research

URI

http://hdl.handle.net/10023/15900