Dawson Daniel M, Ke Zhipeng, Mack Frederick M, Doyle Rachel A, Bignami Giulia P M, Smellie Iain A, Bühl Michael, Ashbrook Sharon E
School of Chemistry, EaStCHEM and Centre of Magnetic Resonance, University of St Andrews, North Haugh, St Andrews, Fife KY16 9ST, UK.
Chem Commun (Camb). 2017 Sep 21;53(76):10512-10515. doi: 10.1039/c7cc05098d.
We present a strategy for predicting the unusual H and C shifts in NMR spectra of paramagnetic bisoximato copper(ii) complexes using DFT. We demonstrate good agreement with experimental measurements, although H-C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.
我们提出了一种使用密度泛函理论（DFT）预测顺磁性双肟铜（II）配合物核磁共振谱中异常氢（H）和碳（C）位移的策略。我们证明了与实验测量结果有良好的一致性，尽管氢-碳相关谱表明，要进行完全归属仍需要实验和理论相结合的方法。
