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首页> 外文期刊>Chemistry: A European journal >Increased Halide Recognition Strength by Enhanced Intercomponent Preorganisation in Triazolium Containing [2]Rotaxanes
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Increased Halide Recognition Strength by Enhanced Intercomponent Preorganisation in Triazolium Containing [2]Rotaxanes

机译：通过增强的含[2]轮烷的三唑鎓中的组分间预组织，提高卤化物的识别强度。

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摘要

Three triazolium-based [2]rotaxanes containing different sized axle and macrocycle components were synthesised in good yields (40–57%) through chloride anion templation. The anion recognition properties of the interlocked receptor systems were investigated using ~1H NMR titration experiments: all three rotaxanes display impressive selectivities for halide anions over the more basic oxoanion acetate. The rotaxanes incorporating shorter, more rigid axle components with arylsubstituted triazolium groups display substantially higher anion binding affinities than those with longer, bisalkyl-substituted heterocycles, which is attributed to the increased intercomponent preorganisation afforded by the smaller axle component. Computational DFT and molecular dynamics simulations composed of unconstrained and umbrella sampling simulations corroborate the experimental observations.
机译：通过氯离子模板，以良好的收率（40-57％）合成了三种含有不同大小的轴和大环组分的三唑鎓[2]轮烷。使用〜1H NMR滴定实验研究了连锁受体系统的阴离子识别特性：所有三种轮烷均比碱性更强的氧代阴离子显示出令人印象深刻的卤化物选择性。与具有更长的双烷基取代杂环的那些相比，结合有较短，更刚性的具有芳基取代的三唑鎓基团的轴组分的轮烷显示出更高的阴离子结合亲和力，这归因于较小的轴组分提供的组分间预组织的增加。由无约束和伞状采样模拟组成的计算DFT和分子动力学模拟证实了实验观察结果。

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