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

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.