Yates Jonathan R, Dobbins Sara E, Pickard Chris J, Mauri Francesco, Ghi Phuong Y, Harris Robin K
TCM Group, Cavendish Laboratory, Madingley Road, Cambridge, UK CB3 0HE .
Phys Chem Chem Phys. 2005 Apr 7;7(7):1402-7. doi: 10.1039/b500674k.
The 1H, 13C and 19F magic-angle spinning NMR spectra have been recorded for Form 1 of flurbiprofen. In the case of 19F, spinning sideband analysis has produced data for the components of the shielding tensor. The chemical shift of the hydrogen-bonded proton was found to be 14.0 ppm. Shielding parameters for all three nuclei have been calculated using Density Functional Theory (DFT) together with the Gauge Including Projector Augmented Wave (GIPAW) method which takes full allowance for the repetition inherent in crystalline structures. Such computations were made for the reported geometry, for a structure with all the atomic positions relaxed using DFT, and with only the hydrogen positions relaxed. The relationships of the computed shifts to those observed are discussed. In general, the correlations are good.
已记录了氟比洛芬晶型1的1H、13C和19F魔角旋转核磁共振谱。对于19F，通过旋转边带分析得出了屏蔽张量各分量的数据。发现氢键合质子的化学位移为14.0 ppm。使用密度泛函理论（DFT）以及包含投影增强波的规范（GIPAW）方法计算了所有三个原子核的屏蔽参数，该方法充分考虑了晶体结构中固有的重复单元。针对报道的几何结构、使用DFT使所有原子位置松弛的结构以及仅使氢原子位置松弛的结构进行了此类计算。讨论了计算得到的化学位移与观测值之间的关系。总体而言，相关性良好。
