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Role of Side Chains in the Solid State Assembly of Cyclic Peptoids

机译：侧链在循环拟骨膜固态组装中的作用

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摘要

Formation of stable porous frameworks based on cyclic peptoids can be triggered by strategic choice of appropriate side chains. In this contribution we demonstrate that substitution of distal propargyl side chains with methoxyethyl groups in a fully propargylated cyclic octamer peptoid (cyclo-(Npa)(8) 1) greatly improves the solid state stability inducing permanent one-dimensional porosity of the compound (cyclo-[(NPa)(3)(Nme)](2) 2, Npa = N-(propargyl)-glycine, Nme = N-(methoxyethyl)glycine). In both compounds the macrocycles align along the shortest cell axis to form tubes that are filled with guest molecules. In situ hydration and dehydration single crystal X-ray diffraction studies on compound 2 demonstrated the improved stability of the host framework. Hirshfeld surface analysis and lattice energy calculations, also supported by energy frameworks analysis, clarified the determinant packing motifs in the studied compounds explaining the improved stability in terms of architectural robustness. Methoxyethyl side chains act as H-bond acceptor by tightening as wall ties the host framework, at a difference with propargyl side chains that provide CH-pi interactions with similar energy, but along a less effective direction.
机译：基于循环拟形肽的形成稳定多孔框架可以通过适当的侧链的战略选择来触发。在这一贡献中，我们证明，在完全丙基环状八寡缩乳肽（环 - （NPA）（8）1）中，将远端丙基侧链与甲氧基乙基替换物大大改善了化合物的永久性一维孔隙率的固态稳定性（Cyclo - [（NPA）（3）（NME）]（2）2，NPA = N-（丙基） - 甘氨酸，NME = N-（甲氧乙基）甘氨酸）。在两种化合物中，宏依次沿着最短的电池轴对齐，以形成填充客体分子的管。原位水合和脱水单晶X射线衍射研究化合物2证明了主框架的稳定性。 HIRSHFELD表面分析和晶格能量计算也支持能量框架分析，阐明了所研究的化合物中的决定簇包装基序，解释了建筑鲁棒性方面的稳定性。甲氧基乙基侧链通过作为壁绑定主体框架而充当H键受体，在与相似能量的CH-PI相互作用的含有丙基侧链的差异，但沿着较低有效方向。

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  • 来源
    《Crystal growth & design》 |2019年第1期|共9页
  • 作者

    Tedesco Consiglia; Schettini Rosaria; Iuliano Veronica; Pierri Giovanni; Fitch Andrew N.; De Riccardis Francesco; Izzo Irene;

  • 作者单位

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

    ESRF CS40220 F-38043 Grenoble 9 France;

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

    Univ Salerno Dept Chem &

    Biol A Zambelli Via Giovanni Paolo II 132 I-84084 Fisciano Italy;

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  • 正文语种 eng
  • 中图分类 晶体学;
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