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首页> 外文期刊>Crystal growth & design >Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems
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Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems

机译：大环硫杂杯[4]芳烃体系中的卤素相互作用

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摘要

The crystalline supramolecular assemblies of brominated thiacalix[4]arene alkyl ethers were studied by single-crystal X-ray diffraction and computational analysis. Eight compounds were synthesized that exhibited linear alkyl groups of varying lengths projecting from the thiacalixarene lower rims (-CH3: 4, -CH2CH3: 5, -(CH2)(4)CH3) to -(CH2)(9)CH3): 6-11) in order to study the intermolecular halogen interactions between the macrocycles. These crystals displayed remarkably different assemblies, which was rationalized as an effect of varying alkyl chain length on the stabilization afforded by the halogen interactions. The two compounds with the shortest alkyl chains, 4 and 5, assembled primarily through the influence of halogen-pi interactions between distinct molecules. In contrast, the compounds with the longest chains, 8-11, assembled primarily through the influence of halogen-sulfur halogen bonding. Oddly, 6 and 7 did not follow this pattern in that they showed no major assembly motivated by halogen interactions. Finally, the supramolecular assemblies were found to be stabilized by additional intermolecular interactions, including hydrogen bonding, S-pi, CH-pi, and Br-H interactions.
机译：通过单晶X射线衍射和计算分析研究了溴代噻唑杯[4]芳烃烷基醚的晶体超分子组装。合成了八种化合物，这些化合物表现出从硫杂杯芳烃下缘（-CH3：4，-CH2CH3：5，-（CH2）（4）CH3）到-（CH2）（9）CH3）：6突出的不同长度的线性烷基-11），以研究大环之间的分子间卤素相互作用。这些晶体显示出明显不同的组装，这被合理地认为是改变烷基链长度对卤素相互作用所提供的稳定性的影响。烷基链最短的两种化合物4和5主要是通过不同分子之间的卤素-π相互作用的影响而组装的。相反，具有最长链8-11的化合物主要是通过卤素-硫卤素键的影响而组装的。奇怪的是，6和7没有遵循这种模式，因为它们显示出没有主要的组装是受卤素相互作用的推动。最后，发现超分子组装体通过其他分子间相互作用（包括氢键，S-pi，CH-pi和Br-H相互作用）得以稳定。

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