“…In artificial molecular receptors, a strong and selective binding of anions, such as chloride [11], carboxylates [12][13][14][15], and phosphates [16,17], might be realized by the selection of a proper molecular platform and decorating it with neutral (thio)amide [18][19][20], (thio)urea [19][20][21][22], pyrrole [23,24], and/or cationic ammonium [25], guanidinium [14,26], and imidazolium [27,28] binding groups. Despite enormous progress in the field of anion supramolecular chemistry in recent decades [1,2,19,[29][30][31], the prediction of exact anion affinity and selectivity of a designed receptor is still a challenging task due to difficulties in simulating the correct contribution of solvation and entropy effects on the stability of the supramolecular receptor-anion complex [9,[32][33][34][35][36][37]. This is particularly relevant for the Materials 2022, 15, 692 2 of 15 more demanding chiral anion recognition, as the differences in Gibbs free energy between diastereomeric complexes are usually expected not to exceed 2 kcal•mol −1 .…”