Single crystals of the compound [${\left\{\mathrm{S}\mathrm{c}{\left({\mathrm{H}}_2\mathrm{O}\right)}_5\left(\mu -\mathrm{O}\mathrm{H}\right)\right\}}_2$]Cl₄ ⋅ 2H₂O were studied by ⁴⁵Sc-NMR, with the effect of the quadrupolar coupling interaction on the spectra of the spin-7/2 nucleus analysed in the hierarchical framework of perturbation theory. Orientation-dependent spectra acquired at B₀ = 17.6 T showed strong second-order effects due to the comparatively large coupling constant of χ = |14.613 ± 0.006| MHz, with an associated asymmetry parameter of η_Q = 0.540 9 ± 0.000 4. By analysing the splittings of the ±3/2 satellites, which in good approximation are subjected to first-order effects only, the full quadrupolar coupling tensor could be determined. The second-order effects caused by this tensor were calculated according to theoretical predictions for all orientations, and subtracted from both the centres of gravity of the satellites, and the central transitions. This allowed extraction of the full chemical shift tensor, with the eigenvalues being δ₁₁ = (5.6 ± 0.9) ppm, δ₂₂ = (12.4 ± 0.9) ppm, and δ₃₃ = (38.5 ± 0.9) ppm. In spectra acquired at a lower magnetic field of B₀ = 9.4 T, third-order effects could be detected, and similarly quantified using analytical expressions.

化合物的单晶 [${\left\{\mathrm{小号}\mathrm{C}{\left({\mathrm{H}}_2\mathrm{○}\right)}_5\left(\mu -\mathrm{○}\mathrm{H}\right)\right\}}_2$]Cl ₄ ⋅ 2H ₂ O 采用⁴⁵ Sc-NMR 研究，在微扰理论的分级框架中分析了四极耦合相互作用对自旋 7/2 核光谱的影响。由于χ  = |14.613 ± 0.006|的耦合常数相对较大，在B ₀ = 17.6 T处获得的方向相关光谱 显示出强烈的二阶效应。MHz，具有相关的不对称参数η _Q = 0.540 9 ± 0.000 4. 通过分析±3/2 卫星的分裂，在良好的近似下只受到一阶效应，可以确定完整的四极耦合张量。由该张量引起的二阶效应是根据所有方向的理论预测计算的，并从卫星的重心和中心跃迁中减去。这允许提取完整的化学位移张量，特征值为δ ₁₁ = (5.6 ± 0.9) ppm、δ ₂₂ = (12.4 ± 0.9) ppm 和δ ₃₃ = (38.5 ± 0.9) ppm。在B ₀较低磁场下获得的光谱中 = 9.4 T，可以检测到三阶效应，并使用解析表达式进行类似量化。