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A silver coordination cage assembled from [Ag-2(bis(isoxazolyl))(3)]: DFT approach to the binding forces within the host-guest interactions

机译：组装来自[Ag-2（双（异恶唑基））（3）]的银协调笼：宿主阅读中的绑定力的DFT方法

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摘要

The storage and detection of different types of molecules using porous materials such as metal-organic frameworks (MOFs) has currently become an area of interest in chemistry. In this sense, non-covalent interactions in host-guest arrays are among the most significant topics to address. In this work, the inclusion of a series of gases in the cavity of a minimal secondary building unit (SBU), namely, [Ag-2(bisox)(3)] as the host was studied in terms of their non-covalent interactions and optical properties using different computational approximations. The relevant interaction energies indicated favorable inclusion of incoming guests in the respective host. Consequently, the decomposition of the interaction energy within the Ziegler-Rauk scheme revealed significant differences within the series of studied gases. Hence, the potential selectivity of the [Ag-2(bisox)(3)] cage for a particular gas within the series was investigated. Natural orbital for chemical valence (NOCV) analysis was carried out to visualize possible channels of charge transfer between the host-guest pairs. Non-covalent interaction (NCI) analysis supports the fact that different types of weak interaction are involved in the series of studied gases and highlights remarkable differences between polar and non-polar guests. Otherwise, the ability of the studied cage to trap gases was evidenced by changes in the spectral properties of the free cage with respect to those of cages containing guests. This was investigated via computational analysis of the UV-vis absorption spectra. Furthermore, electron density difference maps (EDDMs) were employed to reveal the character of the electron transitions.
机译：使用多孔材料如金属 - 有机框架（MOFS）的不同类型分子的储存和检测目前成为化学的兴趣领域。从这个意义上讲，主机阵列中的非共价互动是解决最重要的主题。在这项工作中，在最小二次建筑单元（SBU）的腔体中包含一系列气体，即[Ag-2（Bisox）（3）]作为其非共价相互作用。和使用不同计算近似的光学性质。相关的互动能量表明各个主机的收藏客人有利。因此，Ziegler-Rauk方案内的相互作用能量的分解揭示了一系列研究的气体内的显着差异。因此，研究了该系列内的特定气体的[Ag-2（Bisox）（3）]笼的潜在选择性。进行化学价（NOCV）分析的天然轨道以在主机对之间可视化可能的电荷转移通道。非共价互动（NCI）分析支持不同类型的弱相互作用涉及研究的一系列研究气体，并突出极性和非极性客人之间的显着差异。否则，所研究的笼子到陷阱气体的能力被自由笼的光谱特性相对于包含客人的笼子的频谱特性的变化所证明。通过对UV-Vis吸收光谱的计算分析来研究这一点。此外，采用电子密度差异图（EDDMS）来揭示电子转变的特征。

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  • 来源
    《RSC Advances》 |2016年第105期|共11页
  • 作者

    Guajardo-Maturana Raul; Zarate Ximena; Claveria-Cadiz Francisca; Schott Eduardo;

  • 作者单位

    Pontificia Univ Catolica Chile Fac Quim Dept Quim Inorgan Vicuna Mackenna 4860 Santiago Chile;

    Univ Autonoma Chile Fac Ingn Inst Ciencias Quim Aplicadas Ave Pedro de Valdivia 641 Santiago Chile;

    Univ Andres Bello Fis Quim Mol Republ 275 Santiago Chile;

    Pontificia Univ Catolica Chile Fac Quim Dept Quim Inorgan Vicuna Mackenna 4860 Santiago Chile;

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  • 正文语种 eng
  • 中图分类 化学;
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