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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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Publication details

The article was received on 01 Jul 2017, accepted on 29 Aug 2017 and first published on 29 Aug 2017


Article type: Communication
DOI: 10.1039/C7CC05098D
Citation: Chem. Commun., 2017,53, 10512-10515
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    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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