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

Daniel M. Dawson, Zhipeng Ke, Frederick M. Mack, Rachel Doyle, Giulia P. M. Bignami, Iain A. Smellie, Michael Buehl, Sharon E. Ashbrook

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
19 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)10512-10515
JournalChemical Communications
Volume53
Issue number76
Early online date29 Aug 2017
DOIs
Publication statusPublished - 28 Sept 2017

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