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

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Author(s)

Daniel McLean Dawson, Zhipeng Ke, Frederick Mack, Rachel Doyle, Giulia Paola Maria Bignami, Iain Archie Smellie, Michael Buehl, Sharon Elizabeth Marie 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
JournalChemical Communications
StateAccepted/In press - 29 Aug 2017

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  1. Chemical Communications (Journal)

    Nigel Peter Botting (Editor)
    2005 → …

    Activity: Publication peer-review and editorial workEditor of research journal

ID: 250962539