用固态17O核磁共振探测纳米2晶体中亚硝酸盐离子动力学

IF 0.4 4区化学 Q4 CHEMISTRY, PHYSICAL

Concepts in Magnetic Resonance Part A Pub Date : 2017-11-17 DOI:10.1002/cmr.a.21409

Yizhe Dai, Ivan Hung, Zhehong Gan, Gang Wu

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引用次数: 5

摘要

本文报道了纳米2晶体中亚硝酸盐离子动力学的固态17O (I = 5/2)核磁共振研究。在11.7、14.1和21.1 t 3个磁场下记录了纳米铁电相的变温(VT) 17O核磁共振谱，结果表明，纳米铁电相中的离子沿晶体b轴发生了2次翻转运动，相应的旋转势垒为68±5 kJ mol−1。我们还获得了固定样品NaNO2在250 K下的二维17O EXSY光谱，结合一维17O NMR光谱分析，可以精确确定分子参考框架中17O四极偶联和化学位移张量之间的相对取向。实验测定的纳米2的17O核磁共振张量与周期性DFT编码BAND产生的量子化学计算一致。

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Probing nitrite ion dynamics in NaNO2 crystals by solid-state 17O NMR

We report a solid-state ¹⁷O (I = 5/2) NMR study of the nitrite ion dynamics in crystalline NaNO₂. Variable temperature (VT) ¹⁷O NMR spectra were recorded at 3 magnetic fields, 11.7, 14.1, and 21.1 T. The VT ¹⁷O NMR data suggest that the ion in the ferroelectric phase of NaNO₂ undergoes 2-fold flip motion about the crystallographic b axis and the corresponding rotational barrier is 68 ± 5 kJ mol⁻¹. We also obtained a 2D ¹⁷O EXSY spectrum for a stationary sample of NaNO₂ at 250 K, which, in combination with 1D ¹⁷O NMR spectral analyses, allowed precise determination of the relative orientation between the ¹⁷O quadrupolar coupling and chemical shift tensors in the molecular frame of reference. The experimentally determined ¹⁷O NMR tensors for NaNO₂ were in agreement with quantum chemical calculations produced by a periodic DFT code BAND.

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来源期刊

Concepts in Magnetic Resonance Part A 物理-光谱学

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Concepts in Magnetic Resonance Part A brings together clinicians, chemists, and physicists involved in the application of magnetic resonance techniques. The journal welcomes contributions predominantly from the fields of magnetic resonance imaging (MRI), nuclear magnetic resonance (NMR), and electron paramagnetic resonance (EPR), but also encourages submissions relating to less common magnetic resonance imaging and analytical methods. Contributors come from academic, governmental, and clinical communities, to disseminate the latest important experimental results from medical, non-medical, and analytical magnetic resonance methods, as well as related computational and theoretical advances. Subject areas include (but are by no means limited to): -Fundamental advances in the understanding of magnetic resonance -Experimental results from magnetic resonance imaging (including MRI and its specialized applications) -Experimental results from magnetic resonance spectroscopy (including NMR, EPR, and their specialized applications) -Computational and theoretical support and prediction for experimental results -Focused reviews providing commentary and discussion on recent results and developments in topical areas of investigation -Reviews of magnetic resonance approaches with a tutorial or educational approach