The phenomenon of ion solvation in water has received considerable attention in recent years as the most common species used in the study of aqueous ionic solvation are halide anions and alkali cations. The solvation of the halide ions appears to have great impact on the complex formation processes with the neutral macrocyclic dodecamethylbambus[6]uril host system. Bambusuril host system binds halide ions, preferably in the order I > Br > Cl > F. Various theoretical approaches (different DFT functionals, quite large basis sets, implicit/explicit consideration of the solvent) were employed unsuccessfully in an attempt to overcome the discrepancy between DFT predicted affinities and those experimentally observed in solution (reversed ordering for all or for some of the halide anions). A strategy for calculating the thermodynamic parameters by taking into account two sequential reactions of the guest anion (1) desolvation and (2) inclusion inside the cavity of the host system is applied in our computational study of the dodecamethylbambus[6]uril – halide ions complex formation process. DFT predicted affinities for solvated halide anions are fully in line with available experimental results in solution.

近年来，由于在离子水溶溶剂研究中最常用的物质是卤化物阴离子和碱金属阳离子，因此在水中离子溶解的现象已引起了广泛的关注。卤化物离子的溶剂化似乎对中性大环十二甲基bambus [6] uril宿主系统的复杂形成过程有很大的影响。Bambusuril宿主系统结合卤离子，优选以I> Br> Cl> F的顺序。未成功采用各种理论方法（不同的DFT功能，相当大的基集，对溶剂的隐式/显式考虑）以尝试克服差异在DFT预测的亲和力和在溶液中实验观察到的亲和力之间的关系（所有或某些卤化物阴离子的逆序排列）。通过考虑客体阴离子的两个顺序反应（1）去溶剂化和（2）包含在宿主系统腔体内的顺序反应来计算热力学参数的策略被用于我们对十二甲基甲基ambus [6]尿嘧啶-卤化物离子的计算研究中复杂的形成过程。DFT预测的溶剂化卤化物阴离子亲和力与溶液中可用的实验结果完全一致。