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首页> 外文期刊>Chemistry: A European journal >Intramolecular van der Waals Interactions Challenge Anion Binding in perthio-Bambusurils
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Intramolecular van der Waals Interactions Challenge Anion Binding in perthio-Bambusurils

机译：脊髓型van der Walloon相互作用挑战阴离子结合在Perthio-bambusurils中

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摘要

Bambusurils (BUs) are known to be rigid cavitands that feature an extended, jigger-like conformation, and the BU[6]s strongly bind anions within their hydrophobic cavity. These features are not necessarily shared by the family of perthio-BUs. This study reveals that perthio-BUs assume a compact conformation and perthio-BU[6]s are poor anion binders, crystallizing as anion-free species from solutions containing halide salts. Computational studies show that the equatorial sulfur atoms compete against guest anions for binding with the glycoluril methine groups via strong van der Waals (vdW) attractive interactions. These competitive contacts not only account for the diminished anion-binding of perthio-BUs, but also explain their compact conformation. The semithio- and perthio-BU[4]s form linear coordination polymers with Hg~(II) in the solid-state regardless of their intrinsic molecular conformation. The strong involvement of sulfur atoms in intramolecular interactions differentiates the equatorial from the axial (peripheral) heteroatoms, thus offering chemoselective and regioselective transformations.
机译：已知Bambusurils（公共汽车）是刚性的空穴和具有延伸的跳起构象的刚性空腔，并且Bu [6] S在其疏水腔内的强烈结合阴离子。这些功能不一定由普罗斯族的家庭共享。本研究表明，恒定总线假设紧凑的构象和perthio-bu [6] s是差的阴离子粘合剂，将作为无阴离子物种从含有卤化物盐的溶液结晶。计算研究表明，赤道硫原子与客体阴离子竞争，用于通过强大的范德华（VDW）有吸引力的相互作用与甘草脲甲氨酸基团结合。这些竞争性联系人不仅考虑了恒星的阴离子绑定减少，而且还解释了它们紧凑的构象。与固态的半导体和perthio-bu [4] S形成具有Hg〜（II）的线性配位聚合物，无论其固有的分子构象如何。硫原子在分子内相互作用中的强大累及将赤道区分为轴向（外周）杂原子，因此提供化学选择性和区域选择性转化。

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  • 来源
    《Chemistry: A European journal》 |2019年第58期|共8页
  • 作者

    Pravat Mondal; Ephrath Solel; Natalia Fridman; Ehud Keinan; Ofer Reany;

  • 作者单位

    Department of Natural Sciences The Open University of Israel 1 University road P.O. Box 808 Ra'anana 4353701 (Israel);

    Schulich Faculty of Chemistry Technion: Israel Institute of Technology Technion city Haifa 3200001 (Israel);

    Schulich Faculty of Chemistry Technion: Israel Institute of Technology Technion city Haifa 3200001 (Israel);

    Schulich Faculty of Chemistry Technion: Israel Institute of Technology Technion city Haifa 3200001 (Israel);

    Department of Natural Sciences The Open University of Israel 1 University road P.O. Box 808 Ra'anana 4353701 (Israel);

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 应用化学;
  • 关键词

    anion receptors; bambusuril; cavitands; host- guest chemistry; sulfur ligands;

    机译：阴离子受体;Bambusuril;Cavitands;宿主化学;硫配体;

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