Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes. Issue 76 (4th September 2017)

• Record Type: Journal Article
• Authors: Dawson, Daniel M.; Ke, Zhipeng; Mack, Frederick M.; Doyle, Rachel A.; Bignami, Giulia P. M.; Smellie, Iain A.; Bühl, Michael; Ashbrook, Sharon E.
• Is Part Of: Chemical communications. Volume 53:Issue 76(2017)
• Page Start: 10512
• Page End: 10515
• Publication Date: 2017-09-04
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c7cc05098d
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Unusual 1 H and 13 C NMR shifts for paramagnetic bisoximato copper(ii ) complexes are understood by combining DFT calculations and multidimensional experiments. Abstract : We present a strategy for predicting the unusual 1 H and 13 C shifts in NMR spectra of paramagnetic bisoximato copper(ii ) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1 H– 13 C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.