Developments of analytical methods of dynamical structures by NMR and their applications

制作了这个项目所需的探针和计算机软件。采用三维SASS核磁共振测量了甲酸钙中两个不相等甲酸离子的C-H偶极/C-13化学位移二维粉末模式。二维粉末图形显示了微小的振动诱导的偶极耦合张量的不对称性，以及各向异性振动的方向。这种方法对小振幅运动的研究是有用的。提出了利用选择性射频辐照和旋转轴开关分别获得化学不同核的单独粉末模式的lD NMR技术，与以前的二维方法相比，这大大节省了时间。用SASS nmr - 5分别观察了在脱氧胆酸中包合的二茂铁客体分子的C-13化学位移粉末谱图。用SASS nmr - 6分别观察了包合在和环糊精化合物中的二茂铁客体分子的C-13化学位移粉末谱图。对脱氧胆-二茂铁和环糊精-二茂铁包合物进行了MM2分子力学计算。

l.A probe and a computer software necessary for this project were made.2.The C-H dipolar/C-13 chemical shift 2D powder patterns for the two inequivalent formate ions in calcium formate were measured using 3D SASS NMR. The 2D powder pattern visualizes the subtle vibtationally- induced asymmetry of the dopolar coupling tensor, and the direction of anisotropic vibtaion. This approach is useful for studies of small- amplitude motions.3.lD NMR techniques for separately obtaining individual powder patterns for chemically distinct nuclei using selective rf irradiation and switching of the spinner axis are proposed, which considerably save time compared with the previous 2D approaches.4.The C-13 chemical-shift powder pattern of guest ferrocene molecule enclathrated in deoxycholic acid was separately observed by SASS NMR.5.The C-13 chemical-shift powder patterns of the guest ferrocene molecules enclathrated in and cyclodextrin compounds were separatel observed by SASS NMR.6.MM2 molecular mechanics calculations for deoxycholic-ferrocene and cyclodextrin-ferrocene inclusion compounds were performed.