A combined solid-state 1H, 13C, 17O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds,Solid State Nuclear Magnetic Resonance

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A combined solid-state 1H, 13C, 17O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds
Solid State Nuclear Magnetic Resonance ( IF 1.8 ) Pub Date : 2024-06-25 , DOI: 10.1016/j.ssnmr.2024.101945
Yizhe Dai ₁ , Victor Terskikh ₂ , Gang Wu ₁

Affiliation

We report solid-state H, C, and O NMR determination of hyperfine coupling tensors (-tensors) in several paramagnetic Cu(II) (, = 1/2) complexes: -Cu(DL-Ala)·HO, Cu([1–C]acetate)·HO, Cu([2–C]acetate)·HO, and Cu(acetate)·HO. Using these new experimental results and some -tensor data available in the literature for -Cu(L-Ala) and KCuCl·2HO, we were able to examine the accuracy of -tensor computation from a periodic DFT method implemented in the BAND program. We evaluated -tensors on H ( = 1/2), C ( = 1/2), N ( = 1), O ( = 5/2), K ( = 3/2), Cl ( = 3/2), and Cu ( = 3/2) nuclei over a range spanning more than 3 orders of magnitude. We found that the BAND code can reproduce reasonably well the experimental results for both -tensors and nuclear quadrupole coupling tensors.

中文翻译：

顺磁性铜 (II) 化合物中超精细耦合张量的固态 1H、13C、17O NMR 和周期性 DFT 组合研究

我们报道了几种顺磁 Cu(II) (, = 1/2) 配合物中超精细耦合张量 (-张量) 的固态 H、C 和 O NMR 测定：-Cu(DL-Ala)·H2O, Cu([ 1–C]乙酸盐)·H2O、Cu([2–C]乙酸盐)·H2O 和 Cu(乙酸盐)·H2O。利用这些新的实验结果和文献中提供的 -Cu(L-Ala) 和 KCuCl·2HO 的一些 - 张量数据，我们能够检查 BAND 程序中实现的周期性 DFT 方法的 - 张量计算的准确性。我们评估了 H ( = 1/2)、C ( = 1/2)、N ( = 1)、O ( = 5/2)、K ( = 3/2)、Cl ( = 3/2) 上的 - 张量和 Cu (= 3/2) 核的范围跨越超过 3 个数量级。我们发现 BAND 代码可以很好地重现 β 张量和核四极耦合张量的实验结果。

更新日期：2024-06-25

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