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We present a strategy for predicting the unusual 1 H and 13 C shifts in NMR spectra of paramagnetic bisoximato copper(ii) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1 H- 13 C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.

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