Elena Bénédicte, Emsley Lyndon
Laboratoire de Chimie (UMR 5182 CNRS/ENS), Ecole Normale Supérieure de Lyon, 69364 Lyon, France.
J Am Chem Soc. 2005 Jun 29;127(25):9140-6. doi: 10.1021/ja051208t.
The investigation of 1H-1H spin-diffusion build-up curves using a rate matrix analysis approach shows that high-resolution magic angle spinning NMR of protons, applied to powdered organic compounds, provides a method to probe crystalline arrangements. The comparison between experimental 1H data and simulation is shown to depend strongly on the parameters of the crystal structure, for example on the unit cell parameters or the orientation of the molecule in the unit cell, and those parameters are experimentally determined for a model organic compound.
使用速率矩阵分析方法对¹H-¹H自旋扩散累积曲线进行研究表明，应用于粉末状有机化合物的质子高分辨率魔角旋转核磁共振提供了一种探测晶体排列的方法。实验¹H数据与模拟之间的比较显示，其强烈依赖于晶体结构的参数，例如晶胞参数或分子在晶胞中的取向，并且这些参数是通过实验确定的一种模型有机化合物的参数。
