NMR spectroscopy of paramagnetic materials (pNMR) has the potential to provide great structural insight, but many challenges remain in interpreting the spectra in detail. This work presents a study of a series of structurally analogous metal-organic frameworks (MOFs) based on 5-substituted isophthalate linkers and Cu(II) paddlewheel dimers, of interest owing to their “crumple zone” structural rearrangement on dehydration/rehydration. ¹³C MAS NMR spectra reveal a wide variation in the observed resonance position for chemically similar C species in the different MOFs but, despite this, resonances are overlapped in several cases. However, by considering a combination of the integration of quantitative spectra, the resonance position as a function of temperature and T₁ relaxation measurements, the spectra can be fully assigned. It is also demonstrated that the prototypical MOF in this series, STAM-1, displays a crumple zone rearrangement on dehydration, similar to the well-characterised 5-ethoxyisophthalate MOF (STAM-17-OEt) although, while the materials have similar local C environments, dehydrated STAM-1 exhibits less long-range order.

顺磁性材料的NMR光谱法（pNMR）具有提供巨大结构洞察力的潜力，但是在详细解释光谱时仍存在许多挑战。这项工作提出了对一系列基于5-取代的间苯二甲酸酯连接基和Cu（II）桨轮二聚体的结构类似的金属有机骨架（MOF）的研究，这是由于它们在脱水/脱水过程中的“皱缩区”结构重排。¹³ C MAS NMR光谱揭示了在不同MOF中化学相似的C物种在观察到的共振位置上有很大的变化，尽管如此，在某些情况下共振仍然重叠。但是，通过综合考虑定量光谱的积分，共振位置随温度和T ₁的变化而变化。弛豫测量，可以完全分配光谱。还证明了该系列中的原型MOF（STAM-1）在脱水时显示出皱缩区重排，类似于特征明确的5-乙氧基间苯二甲酸MOF（STAM-17-OEt），尽管该材料具有相似的局部C在干燥的环境中，STAM-1脱水后的远距离顺序较小。