粉末样品中直接与顺磁性钴(II)离子结合的氯原子的固态35/37Cl NMR检测。

IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Lukas Bauder, Gang Wu
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引用次数: 0

摘要

我们报道了与顺磁性钴(II)离子直接键合的氯原子的高质量固态35/37Cl NMR光谱(高自旋S = 3/2)在CoCl2、CoCl2·2H2O、CoCl3·6H2O和CoCl2(萜品)(萜品 = 2,2':6',2〃-联吡啶)。由于顺磁性钴(II)化合物的固态35/37Cl NMR光谱通常覆盖非常宽的光谱范围,因此在本工作中以可变偏移累积光谱的形式记录了它们。在三个磁场(11.7、14.1和16.5T)下进行固态35/37Cl NMR测量,数据分析产生了关于这些顺磁性钴(II)化合物中35/37Cl四极耦合和超精细耦合张量的信息。实验35/37Cl NMR张量与基于在BAND中实现的周期DFT方法的量子化学计算结果合理一致。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Solid-state 35/37Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples

Solid-state 35/37Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples

Solid-state 35/37Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples

We report high-quality solid-state 35/37Cl NMR spectra for chlorine atoms directly bonded to paramagnetic cobalt(II) ions (high spin S = 3/2) in powered samples of CoCl2, CoCl2·2H2O, CoCl2·6H2O, and CoCl2(terpy) (terpy = 2,2′:6′,2″-terpyridine). Because solid-state 35/37Cl NMR spectra for paramagnetic cobalt(II) compounds often cover an extremely wide spectral range, they were recorded in this work in the form of variable-offset cumulative spectra. Solid-state 35/37Cl NMR measurements were performed at three magnetic fields (11.7, 14.1, and 16.5 T) and analysis of data yielded information about 35/37Cl quadrupole coupling and hyperfine coupling tensors in these paramagnetic cobalt(II) compounds. Experimental 35/37Cl NMR tensors were found to be in reasonable agreement with quantum chemical calculations based on a periodic DFT method implemented in BAND.

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来源期刊
CiteScore
4.70
自引率
10.00%
发文量
99
审稿时长
1 months
期刊介绍: MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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