We report solid-state ¹³C NMR spectra of urea-loaded copper benzoate, Cu₂(C₆H₅CO₂)₄·2(urea), a simplified model for copper paddlewheel-based metal-organic frameworks (MOFs), along with first-principles density functional theory (DFT) computation of the paramagnetic NMR (pNMR) chemical shifts. Assuming a Boltzmann distribution between a diamagnetic open-shell singlet ground state (in a broken-symmetry Kohn-Sham DFT description) and an excited triplet state, the observed δ(¹³C) values are reproduced reasonably well at the PBE0-⅓/IGLO-II//PBE0-D3/AE1 level. Using the proposed assignments of the signals, the mean absolute deviation between computed and observed ¹³C chemical shifts is below 30 ppm over a range of more than 1100 ppm.

我们报告了尿素负载的苯甲酸铜，Cu ₂（C ₆ H ₅ CO ₂）₄ ·2（脲）（基于铜桨轮的金属-有机骨架（MOF）的简化模型）的固态¹³ C NMR光谱，以及用第一原理密度泛函理论（DFT）计算顺磁性NMR（pNMR）的化学位移。假设在反磁性开壳单重态基态（以对称对称的Kohn-Sham DFT描述）和激发三重态之间存在玻尔兹曼分布，则观察到的δ（¹³C）在PBE0- / IGLO-II // PBE0-D3 / AE1级别上可以很好地再现值。使用建议的信号分配，在超过1100 ppm的范围内，计算出的¹³ C化学位移与观察到的化学位移之间的平均绝对偏差低于30 ppm。