The nuclear magnetic resonance (NMR) chemical shift is extremely sensitive to molecular geometry, hydrogen bonding, solvent, temperature, pH, and concentration. Calculated magnetic shielding constants, converted to chemical shifts, can be valuable aids in NMR peak assignment and can also give detailed information about molecular geometry and intermolecular effects. Calculating chemical shifts in solution is complicated by the need to include solvent effects and conformational averaging. Here, we review the current state of NMR chemical shift calculations in solution, beginning with an introduction to the theory of calculating magnetic shielding in general, then covering methods for inclusion of solvent effects and conformational averaging, and finally discussing examples of applications using calculated chemical shifts to gain detailed structural information.

中文翻译：

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计算溶剂化系统中的 NMR 化学位移

核磁共振 (NMR) 化学位移对分子几何结构、氢键、溶剂、温度、pH 值和浓度极为敏感。计算出的磁屏蔽常数转换为化学位移，可以帮助进行 NMR 峰分配，还可以提供有关分子几何形状和分子间效应的详细信息。由于需要包括溶剂效应和构象平均，计算溶液中的化学位移很复杂。在这里，我们回顾了溶液中 NMR 化学位移计算的当前状态，首先介绍了一般计算磁屏蔽的理论，然后涵盖了包含溶剂效应和构象平均的方法，