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

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Daniel M. Dawson, Zhipeng Ke, Frederick M. Mack, Rachel Doyle, Giulia P. M. Bignami, Iain A. Smellie, Michael Buehl, Sharon E. Ashbrook

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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.
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Original languageEnglish
Pages (from-to)10512-10515
JournalChemical Communications
Volume53
Issue number76
Early online date29 Aug 2017
DOIs
Publication statusPublished - 28 Sep 2017

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