Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
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DOI：
10.1039/c6cc02542k
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发表时间：
2016-01-01
影响因子：
4.9
通讯作者：
McKay, David
中科院分区：
文献类型：
--
作者：
Ashbrook, Sharon E.;McKay, David
最近在核磁共振参数第一性原理计算应用于周期系统的进展引起了广泛的兴趣，他们的使用，以支持实验测量。这种计算通常在新兴的“核磁共振晶体学”领域中发挥重要作用，在该领域中，核磁共振光谱学与衍射等技术相结合，以帮助确定结构。本文讨论了核磁共振波谱中实验与计算相结合的研究现状，并从计算方法的基本理论和实际应用两个方面进行了阐述。我们考虑与几何优化相关的问题，以及如何将温度的影响包括在计算中。讨论了候选结构的自动预测以及无序和动态固体的处理。最后，我们考虑了在这一领域需要进一步发展的领域及其潜在的未来影响。
Recent advances in the application of first-principles calculations of NMR parameters to periodic systems have resulted in widespread interest in their use to support experimental measurement. Such calculations often play an important role in the emerging field of "NMR crystallography", where NMR spectroscopy is combined with techniques such as diffraction, to aid structure determination. Here, we discuss the current state-of-the-art for combining experiment and calculation in NMR spectroscopy, considering the basic theory behind the computational approaches and their practical application. We consider the issues associated with geometry optimisation and how the effects of temperature may be included in the calculation. The automated prediction of structural candidates and the treatment of disordered and dynamic solids are discussed. Finally, we consider the areas where further development is needed in this field and its potential future impact.