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Issue 76, 2017
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Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes

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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

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Supplementary files

Article information


Submitted
01 Jul 2017
Accepted
29 Aug 2017
First published
29 Aug 2017

Chem. Commun., 2017,53, 10512-10515
Article type
Communication

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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