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首页> 外文期刊>Crystal growth & design >Solid State Selection between Nearly lsoenergetic Tautomeric Forms Driven by Right Hydrogen-Bonding Pairing
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Solid State Selection between Nearly lsoenergetic Tautomeric Forms Driven by Right Hydrogen-Bonding Pairing

机译：通过右氢键配对驱动的近龙氏织造织物之间的固态选择

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摘要

We have prepared new hydroxyphenyl derivatives of [1,2,4]triazolo[3,2-c][1,2,4]triazole and investigated their tautomeric behavior, for the neutral and the monoprotonated forms, either computationally and experimentally in solution and the solid state. The results of our analysis indicate that the tautomeric behavior, in particular for the monoprotonated forms, is strongly dependent on the position of the OH group in the phenyl ring. The different position of the group (ortho, meta, para) has an effect on the relative energy of the various tautomeric forms of the cations but also on their ability to get an optimum packing, which is driven by directional hydrogen bonds. In particular, with the OH in para position, the two tautomers 1H-3H and 2H-3H of the singly protonated form have a similar energy and can be selectively isolated in the solid state with different counterions; with OH in the meta position, though the energy difference between the tautomers is even smaller, only the 2H-3H is present in the solid state, because of optimum packing interactions (hydrogen-bonding pairing); finally, with ortho OH, only the 1H-3H is isolated in the solid state because it has energy significantly lower than 2H-3H.
机译：我们制备了新的[1,2,4]三唑的羟基苯基衍生物[3,2-C] [1,2,4]三唑并研究了它们的互变异构形式，用于计算上和实验在溶液中和固态。我们的分析结果表明互普查的行为，特别是对于单议中形式，强烈依赖于苯环中OH基团的位置。组（Ortho，Meta，Para）的不同位置对阳离子的各种互变异构形式的相对能量有影响，而且对其获得最佳填料的能力，这是由定向氢键驱动的最佳包装。特别地，在阳位置中的OH中，单个质子化形式的两个互变异构体1H-3H和2H-3H具有相似的能量，并且可以在具有不同抗衡离子的固态中选择性地隔离;在元位位置，虽然互变异构体之间的能量差甚至更小，但是由于最佳包装相互作用（氢键合配对），仅在固态中存在2H-3H;最后，用邻孔哦，只有1H-3H在固态中分离，因为它具有明显低于2H-3H的能量。

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  • 来源
    《Crystal growth & design》 |2018年第10期|共9页
  • 作者

    Fusco Sandra; Parisi Emmanuele; Carella Antonio; Capobianco Amedeo; Peluso Andrea; Manfredi Carla; Borbone Fabio; Centore Roberto;

  • 作者单位

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

    Univ Salerno Dept Biol &

    Chem Via Giovanni Paolo 2 132 I-84084 Salerno Italy;

    Univ Salerno Dept Biol &

    Chem Via Giovanni Paolo 2 132 I-84084 Salerno Italy;

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

    Univ Naples Federico II Dept Chem Sci Via Cintia I-80126 Naples Italy;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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