Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes
Chemical Communications2017Vol. 53(76), pp. 10512–10515
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Daniel M. Dawson, Zhipeng Ke, Frederick M. Mack, Rachel A. Doyle, Giulia P. M. Bignami, Iain A. Smellie, Michæl Bühl, Sharon E. Ashbrook
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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