Structural elucidation is an important and challenging stage in the discovery of new organic molecules. Single-crystal X-ray analysis provides the most unquestionable results, though in practice the availability of suitable crystals limits its broad use. On the other hand, NMR spectroscopy has become the leading and universal technique to accomplish the task. Despite continuous advances in the field, the misinterpretation of NMR data is commonplace, evidenced by the large number of erroneous structures being published in top journals. Quantum calculations of NMR chemical shifts and scalar coupling constants emerged as ideal complements to facilitate the elucidation process when experimental NMR data is inconclusive. Since seminal reports demonstrated that affordable DFT methods provide NMR predictions accurate enough to differentiate among closely related isomers, the discipline has experienced substantial growth. The impact has been felt in different areas, and nowadays the results of such calculations are routinely seen in high impact literature.

中文翻译：

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用量子方法进行NMR计算：开发用于阐明结构的新工具及其他方法。

结构阐明是发现新有机分子的重要而富挑战性的阶段。单晶X射线分析提供了最无疑的结果，尽管在实践中合适晶体的可用性限制了它的广泛使用。另一方面，NMR光谱学已成为完成任务的领先且通用的技术。尽管该领域不断取得进步，但对NMR数据的误解还是很普遍的，这可以从顶级期刊上发表的大量错误结构中得到证明。NMR化学位移和标量耦合常数的量子计算作为理想的补充出现，当实验NMR数据尚无定论时，有助于阐明过程。由于开创性的报告表明，负担得起的DFT方法可提供足够准确的NMR预测以区分密切相关的异构体，因此该学科已经有了长足发展。人们已经在不同领域感受到了这种影响，如今，在高影响力文献中通常可以看到这种计算的结果。