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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Anion-binding properties of π-electron deficient cavities in bis(tetraoxacalix[2]arene[2]triazine): A theoretical study
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Anion-binding properties of π-electron deficient cavities in bis(tetraoxacalix[2]arene[2]triazine): A theoretical study

机译：双（四氧杂acalix [2]芳烃[2]三嗪）中π电子缺陷腔的阴离子结合特性：理论研究

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摘要

The anion recognition by synthetic host molecules is an important theme in supramolecular chemistry. Bis(tetraoxacalix[2]arene[2]triazine) is a conformationally rigid cage molecule with three V-shaped clefts, each constituted by two electron-deficient triazine rings and two aryl C-H moieties. Its halide-binding properties are investigated in this work by quantum chemistry methods. The calculated Gibbs free energies display similar trends as the experimental observations. It has been shown that different types of noncovalent interactions including H-bond, anion-π, and lone-pair-π interactions are concurrent, leading to a cooperative effect. The respective contributions of the interactions to the overall stability are evaluated by using appropriate reference systems, with the anion-π interactions found to be as significant as the hydrogen bond interactions. In addition, in the presence of a water molecule, the stability of the ternary complexes has enhanced greatly in comparison with the binary complexes. Investigations of the solvent effect by the continuum solvent model show that the anion binding energies decrease with increasing solvent polarities. The weak halide binding energies in solution indicate that the reversible binding interactions with bis(tetraoxacalix[2] arene[2]triazine) can offer potential applications for anion transport in the membrane environment.
机译：合成主体分子对阴离子的识别是超分子化学中的重要主题。双（四氧杂acalix [2]芳烃[2]三嗪）是一种构象刚性的笼状分子，具有三个V形裂口，每个裂口由两个缺电子的三嗪环和两个芳基C-H部分组成。通过量子化学方法研究了其卤化物结合特性。计算出的吉布斯自由能显示出与实验观察值相似的趋势。已经表明，包括H键，阴离子-π和孤对-π相互作用的不同类型的非共价相互作用是同时发生的，从而导致协同效应。通过使用适当的参考系统评估相互作用对整体稳定性的贡献，发现阴离子-π相互作用与氢键相互作用同样重要。另外，在水分子的存在下，与二元络合物相比，三元络合物的稳定性大大提高。通过连续溶剂模型对溶剂效果的研究表明，阴离子键合能随溶剂极性的增加而降低。溶液中弱的卤化物结合能表明与双（四氧杂acalix [2]芳烃[2]三嗪）的可逆结合相互作用可为阴离子在膜环境中的运输提供潜在的应用。

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