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首页> 外文期刊>Crystal growth & design >Crystal X-ray Diffraction and Molecular Modeling Considerations Elucidate the Factors Responsible for the Opposing Host Behavior of Two Isostructural Xanthenyl- and Thioxanthenyl-Derived Host Compounds
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Crystal X-ray Diffraction and Molecular Modeling Considerations Elucidate the Factors Responsible for the Opposing Host Behavior of Two Isostructural Xanthenyl- and Thioxanthenyl-Derived Host Compounds

机译：晶体X射线衍射和分子建模考虑阐明了负责两种均结构x硫基和硫代苯基衍生的宿主化合物的对立宿主行为的因素

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摘要

In this work, we compare the host behavior of two structurally related compounds, N,N'-bis(9-phenyl-9-xanthenyl)ethylenediamine and N,N'-bis(9-phenyl-9-thioxanthenyl)ethylenediamine when each one was recrystallized from mixtures of guest solvents pyridine, morpholine, piperidine, and dioxane. (These solvents were clathrated individually in single solvent experiments.) In these conditions, the two hosts displayed distinctly opposing selectivities: when employing an equimolar quaternary guest mixture, the resulting mixed complex of the oxygen host analogue contained a significant amount of dioxane (68%) and only 8% pyridine, while the sulfur host derivative discriminated inordinately against dioxane (12%) in favor of pyridine (57%). These results were more remarkable when considering the crystal packing of the two apohost compounds, which revealed them to be isostructural. The reasons for the opposing host behaviors were explored through detailed crystal X-ray diffraction and computational studies at the molecular mechanics and density functional theory levels. Furthermore, thermal analyses indicated that complexes containing preferred guest solvents possessed increased thermal stabilities. Finally, the two host compounds were allowed to compete by dissolving equimolar mixtures of these in each of the heterocyclic guest solvents, and the results of these experiments were related back to their relative selectivity preferences.
机译：在这项工作中，我们比较两个结构相关化合物，N，N'-BIS（9-苯基-9- X硫基）乙二胺和N，N'-BIS（9-苯基-9-噻嗪基）乙二胺的宿主行为一种从客体溶剂吡啶，吗啉，哌啶和二恶烷的混合物中重结晶。 （这些溶剂在单一溶剂实验中单独克切。）在这些条件下，两个宿主显示出明显相反的选择性：当采用等摩尔第四次客体混合物时，氧宿主类似物的所得混合络合物含有大量的二恶烷（68％） ）仅为8％吡啶，而硫磺宿主衍生物的衍生物是含有的，反对二恶烷（12％），以支持吡啶（57％）。当考虑两种Apopost化合物的晶体包装时，这些结果更加显着，这显示它们是isostrontural的。通过在分子力学和密度泛函理论水平的详细晶体X射线衍射和计算研究探索对抗宿主行为的原因。此外，热分析表明，含有优选的客体溶剂的配合物具有增加的热稳定性。最后，使两种宿主化合物通过溶解在每种杂环的客体溶剂中的每种杂环溶剂中的等摩尔混合物而竞争，并且这些实验的结果与其相对选择性偏好有关。

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  • 来源
    《Crystal growth & design》 |2019年第4期|共23页
  • 作者

    Barton Benita; McCleland Cedric W.; Caira Mino R.; de Jager Lize; Hosten Eric C.;

  • 作者单位

    Nelson Mandela Univ Dept Chem POB 77000 ZA-6031 Port Elizabeth South Africa;

    Nelson Mandela Univ Dept Chem POB 77000 ZA-6031 Port Elizabeth South Africa;

    Univ Cape Town Dept Chem ZA-7701 Rondebosch South Africa;

    Nelson Mandela Univ Dept Chem POB 77000 ZA-6031 Port Elizabeth South Africa;

    Nelson Mandela Univ Dept Chem POB 77000 ZA-6031 Port Elizabeth South Africa;

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  • 正文语种 eng
  • 中图分类 晶体学;
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