Solid-state nuclear magnetic resonance spectroscopy is routinely used in the field of covalent organic frameworks to elucidate or confirm the structure of the synthesized samples and to understand dynamic phenomena. Typically this involves the interpretation and simulation of the spectra through the assumption of symmetry elements of the building units, hinging on the correct assignment of each line shape. To avoid misinterpretation resulting from library-based assignment without a theoretical basis incorporating the impact of the framework, this work proposes a first-principles computational protocol for the assignment of experimental spectra, which exploits the symmetry of the underlying building blocks for computational feasibility. In this way, this protocol accommodates the validation of previous experimental assignments and can serve to complement new NMR measurements.

中文翻译：

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共价有机框架中 NMR 共振光谱分配的计算协议

固态核磁共振波谱通常用于共价有机框架领域，以阐明或确认合成样品的结构并了解动态现象。通常，这涉及通过假设建筑单元的对称元素来解释和模拟光谱，这取决于每个线形状的正确分配。为了避免在没有结合框架影响的理论基础的情况下基于库的分配造成的误解，这项工作提出了一种用于实验光谱分配的第一原理计算协议，该协议利用底层构建块的对称性来实现计算可行性。通过这种方式，该协议可以验证之前的实验分配，并可以补充新的 NMR 测量。