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

IF 1.8 3区化学 Q4 CHEMISTRY, PHYSICAL

Solid state nuclear magnetic resonance Pub Date : 2024-06-25 DOI:10.1016/j.ssnmr.2024.101945

Yizhe Dai , Victor Terskikh , Gang Wu

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Abstract

We report solid-state ¹H, ¹³C, and ¹⁷O NMR determination of hyperfine coupling tensors (A-tensors) in several paramagnetic Cu(II) (d⁹, S = 1/2) complexes: trans-Cu(DL-Ala)₂·H₂¹⁷O, Cu([1–¹³C]acetate)₂·H₂O, Cu([2–¹³C]acetate)₂·H₂O, and Cu(acetate)₂·H₂¹⁷O. Using these new experimental results and some A-tensor data available in the literature for trans-Cu(L-Ala)₂ and K₂CuCl₄·2H₂O, we were able to examine the accuracy of A-tensor computation from a periodic DFT method implemented in the BAND program. We evaluated A-tensors on ¹H (I = 1/2), ¹³C (I = 1/2), ¹⁴N (I = 1), ¹⁷O (I = 5/2), ³⁹K (I = 3/2), ³⁵Cl (I = 3/2), and ⁶^³Cu (I = 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 A-tensors and nuclear quadrupole coupling tensors.

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顺磁铜（II）化合物中超细耦合张量的固态 1H、13C、17O NMR 和周期 DFT 综合研究。

我们报告了几种顺磁性 Cu(II) (d9, S = 1/2) 复合物：反式-Cu(DL-Ala)2-H217O、Cu([1-13C]乙酸酯)2-H2O、Cu([2-13C]乙酸酯)2-H2O 和 Cu(乙酸酯)2-H217O 中超细耦合张量（A-张量）的固态 1H、13C 和 17O NMR 测定结果。利用这些新的实验结果以及文献中关于反式-Cu(L-Ala)2 和 K2CuCl4-2H2O 的一些 A 张量数据，我们得以检验 BAND 程序中实施的周期 DFT 方法计算 A 张量的准确性。我们对 1H（I = 1/2）、13C（I = 1/2）、14N（I = 1）、17O（I = 5/2）、39K（I = 3/2）、35Cl（I = 3/2）和 63Cu（I = 3/2）原子核的 A 张量进行了评估，范围超过 3 个数量级。我们发现 BAND 代码可以合理地再现 A 张量和核四极耦合张量的实验结果。

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来源期刊

Solid state nuclear magnetic resonance 物理-光谱学

CiteScore

5.30

自引率

9.40%

发文量

审稿时长

72 days

期刊介绍： The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.

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