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

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.