Issue 76, 2017

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

Abstract

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.

Graphical abstract: Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes

Supplementary files

Article information

Article type
Communication
Submitted
01 јул. 2017
Accepted
29 авг. 2017
First published
29 авг. 2017

Chem. Commun., 2017,53, 10512-10515

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

D. M. Dawson, Z. Ke, F. M. Mack, R. A. Doyle, G. P. M. Bignami, I. A. Smellie, M. Bühl and S. E. Ashbrook, Chem. Commun., 2017, 53, 10512 DOI: 10.1039/C7CC05098D

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