Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square #2, 16206 Prague, Czech Republic.
Int J Mol Sci. 2021 Mar 24;22(7):3333. doi: 10.3390/ijms22073333.
The liquid state NMR chemical shift of protons is a parameter frequently used to characterize host-guest complexes. Its theoretical counterpart, that is, the H NMR chemical shielding affected by the solvent (H CS), may provide important insights into spatial arrangements of supramolecular systems, and it can also be reliably obtained for challenging cases of an aggregation of aromatic and antiaromatic molecules in solution. This computational analysis is performed for the complex of coronene and an antiaromatic model compound in acetonitrile by employing the GIAO-B3LYP-PCM approach combined with a saturated basis set. Predicted H CS values are used to generate volumetric data, whose properties are thoroughly investigated. The H CS isosurface, corresponding to a value of the proton chemical shift taken from a previous experimental study, is described. The presence of the H CS isosurface should be taken into account in deriving structural information about supramolecular hosts and their encapsulation of small molecules.
质子的液体状态 NMR 化学位移是一个常用参数，用于表征主体-客体配合物。其理论对应物，即溶剂（H CS）影响的 H NMR 化学屏蔽，可以为超分子系统的空间排列提供重要的见解，并且对于在溶液中聚集的芳香族和反芳香族分子等具有挑战性的情况，也可以可靠地获得。通过使用 GIAO-B3LYP-PCM 方法结合饱和基组，对并苯和反芳香族模型化合物在乙腈中的配合物进行了这种计算分析。预测的 H CS 值用于生成体积数据，并对其性质进行了深入研究。描述了对应于来自先前实验研究的质子化学位移值的 H CS 等位面。在推导关于超分子主体及其对小分子的包封的结构信息时，应该考虑到 H CS 等位面的存在。
