靛蓝中碳-13化学位移张量：二维核磁共振旋转回波化学位移相关谱（NMR-ROCSA）和密度泛函理论（DFT）研究
Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study.
作者信息
Holmes Sean T, Dybowski Cecil
机构信息
Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA.
Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA.
出版信息
Solid State Nucl Magn Reson. 2015 Nov;72:90-5. doi: 10.1016/j.ssnmr.2015.08.004. Epub 2015 Sep 3.
The principal components of the (13)C NMR chemical-shift tensors for the eight unique carbon sites of crystalline indigo have been measured using the ROCSA pulse sequence. The chemical shifts have been assigned unambiguously to their respective nuclear sites through comparison of the experimental data to the results of density-functional calculations employing a refined X-ray diffraction structure. These measurements expand the database of measured aromatic (13)C chemical-shift tensors to the indole ring. Magnetic shielding calculations for hypoxanthine and adenosine are also reported. Comparisons of calculations that include the effect of the crystalline lattice with calculations that model indigo as an isolated molecule give an estimate of the intermolecular contribution to the magnetic shielding.
使用ROCSA脉冲序列测量了结晶靛蓝八个独特碳位点的(13)C NMR化学位移张量的主成分。通过将实验数据与采用精确X射线衍射结构的密度泛函计算结果进行比较，已将化学位移明确地分配到各自的核位点。这些测量将测量的芳香族(13)C化学位移张量数据库扩展到了吲哚环。还报道了次黄嘌呤和腺苷的磁屏蔽计算。将包括晶格效应的计算与将靛蓝建模为孤立分子的计算进行比较，给出了分子间对磁屏蔽贡献的估计值。
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