Bistren host ligands can form stable complexes with different types of anions due to their wide range of structural properties capable of constructing a preferred cavity for the guest anion. Employing a newly developed method, (highly) accurate logK values can be calculated. A standard cell size set was used for most of the complexes; however, based on the energy of the host ligands and the type of the guest anions, some trends and correlations were found to determine the relevant cell sizes of some host ligands. The cell size of the complexes and the anions were always the same. Some unanswered questions in previous experimental studies could also be addressed by the results regarding the highly protonated (LH) bistren ligands. For larger complexes, a strategy was developed to calculate accurate stability constants. Based on these results, complexes formed by glyphosate were also studied, and their logK values were predicted.

中文翻译：

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bistren 穴状配体中的笼阴离子：通过细胞测量法测定稳定性常数


Bistren 主体配体可以与不同类型的阴离子形成稳定的复合物，因为它们具有广泛的结构特性，能够为客体阴离子构建优选的空腔。采用新开发的方法，可以计算（高度）准确的 logK 值。大多数复合物均使用标准细胞尺寸组；然而，根据主体配体的能量和客体阴离子的类型，发现了一些趋势和相关性来确定一些主体配体的相关细胞尺寸。复合物和阴离子的细胞尺寸始终相同。先前实验研究中一些未解答的问题也可以通过有关高质子化（LH）bistren 配体的结果得到解决。对于较大的复合物，开发了一种策略来计算准确的稳定性常数。根据这些结果，还研究了草甘膦形成的络合物，并预测了它们的 logK 值。