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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complete ~(13)C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces
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Complete ~(13)C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces

机译：通过结合CP-MAS光谱编辑和从头算GIPAW计算并结合色散力，完成胆固醇晶体的〜（13）C NMR化学位移分配

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摘要

We report here the first fully ab initio determination of ~(13)C NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, fully including dispersion forces, with Magic Angle Spinning Solid State NMR experiments and spectral editing to achieve a detailed interpretation of the complex NMR spectra of cholesterol crystals. By introducing an environment-dependent secondary referencing scheme in our calculations, not only do we reproduce the characteristic spectral features of the different crystalline polymorphs, thus clearly discriminating among them, but also closely represent the spectrum in the region of several highly overlapping peaks. This, in combination with spectral editing, allows us to provide a complete peak assignment for monohydrate (ChM) and low-temperature anhydrous (ChAl) crystal polymorphs. Our results show that the synergy between ab initio calculations and refined experimental techniques can be exploited for an accurate and efficient NMR crystallography of complex systems of great interest for biomaterial studies. The method is general in nature and can be applied for studies of various complex biomaterials.
机译：我们在这里报告了在各种生物材料中观察到的胆固醇的几个晶体结构的〜（13）C NMR光谱的首次完全从头确定。我们将在松弛结构（包括色散力）下的包括放映机增强波（GIPAW）的计算与魔术角旋转固态NMR实验和光谱编辑相结合，以实现对胆固醇晶体复杂NMR光谱的详细解释。通过在我们的计算中引入一个与环境有关的二级参考方案，我们不仅可以再现不同晶体多晶型物的特征光谱特征，从而清楚地区分它们，而且还可以代表几个高度重叠的峰区域中的光谱。结合光谱编辑，我们可以为一水合物（ChM）和低温无水（ChAl）晶体多晶型物提供完整的峰分配。我们的结果表明，从头算计算和精细的实验技术之间的协同作用可用于对生物材料研究非常感兴趣的复杂系统的准确有效的NMR晶体学。该方法本质上是通用的，可用于各种复杂生物材料的研究。

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