Solid State Nuclear Magnetic Resonance ( IF 1.8 ) Pub Date : 2020-06-26 , DOI: 10.1016/j.ssnmr.2020.101676 Marta Marín-Luna 1 , Rosa M Claramunt 2 , Concepción López 2 , Marta Pérez-Torralba 2 , Dionisia Sanz 2 , Felipe Reviriego 3 , Ibon Alkorta 4 , José Elguero 4
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Theoretical simulation of NMR parameters in compounds bearing heavy atoms generally requires the application of relativistic corrections. We report herein the theoretical characterization of 13C and 15N CPMAS NMR of known bromo-derivative crystals by using both the GIPAW and the combined GIAO-ZORA-SO approximation methods. Several statistical analyses were performed to compare both approaches, with non-relativistic GIPAW method being more useful to predict the 13C and 15N chemical shifts. The problem of applying GIPAW to crystal structures showing static or dynamic crystalline disorder of the special class resulting in half-protons will be discussed in detail.
中文翻译：
GIPAW对GIAO-ZORA-SO的13C和15N CPMAS NMR分析芳族和杂环溴代衍生物的化学位移的研究。
带有重原子的化合物中NMR参数的理论模拟通常需要应用相对论校正。我们在此报告通过同时使用GIPAW和组合的GIAO-ZORA-SO近似方法，已知溴衍生物晶体的13 C和15 N CPMAS NMR的理论表征。进行了一些统计分析以比较这两种方法，其中非相对论GIPAW方法对于预测13 C和15 N化学位移更有用。将详细讨论将GIPAW应用于显示特殊类型的静态或动态晶体无序导致半质子的晶体结构的问题。
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