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

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Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes
Chemical Communications ( IF 4.9 ) Pub Date : 2017-08-29 00:00:00 , DOI: 10.1039/c7cc05098d
Daniel M. Dawson _{1,

2,

3,

4,

5} , Zhipeng Ke _{1,

2,

3,

4,

5} , Frederick M. Mack _{1,

2,

3,

4,

5} , Rachel A. Doyle _{1,

2,

3,

4,

5} , Giulia P. M. Bignami _{1,

2,

3,

4,

5} , Iain A. Smellie _{1,

2,

3,

4,

5} , Michael Bühl _{1,

2,

3,

4,

5} , Sharon E. Ashbrook _{1,

2,

3,

4,

5}

Affiliation

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.

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