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.
The article was received on 01 Jul 2017, accepted on 29 Aug 2017 and first published on 29 Aug 2017
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