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

Chem Commun (Camb). 2017 Sep 21;53(76):10512-10515. doi: 10.1039/c7cc05098d.

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.