Abstract
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 (LH77+) 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.
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