In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host.,ChemPhysChem

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In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-08-06 , DOI: 10.1002/cphc.202000321
Ina Østrøm ₁ , Alexandre O Ortolan ₁ , Giovanni F Caramori ₁ , Mark Mascal ₂ , Alvaro Muñoz-Castro ₃ , Renato L T Parreira ₄

Affiliation

Molecular recognition is the key driver in the formation of supramolecular complexes, enabling the selective encapsulation of specific guests. Here, we explore the delicate balance between different energetic terms in the formation of an efficient host for fluoride anions based on a cylindrophane structure, which can be achieved by the incorporation of ligand sites into a cyanuric acid based cyclophane framework, resulting a close proximity between the ammonium hydrogens and the anion. This study describes the character and contribution of different energetic and repulsive terms that favor the efficient inclusion of fluoride. Our findings are useful for further rational design and synthesis of efficient and highly selective fluoride hosts, which have been generally less well described than complexing agents for other halides.

中文翻译：

在Cylindrophanes的Silico设计中：官能团在氟化物选择性主体中的作用。

分子识别是超分子复合物形成的关键驱动力，能够选择性包裹特定的客体。在这里，我们探讨了在基于环庚烷结构的氟化物阴离子的有效主体形成过程中，不同能级之间的微妙平衡，这可以通过将配体位点结合到基于氰尿酸的环烷骨架中来实现，从而使氢铵和阴离子。这项研究描述了有利于有效掺入氟化物的不同能量和排斥术语的特征和贡献。我们的发现可用于进一步合理设计和合成高效且高度选择性的氟化物主体，而与其他卤化物的络合剂相比，这些主体的描述通常不够完善。

更新日期：2020-08-06

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