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首页> 外文期刊>Chemistry: A European journal >Structural Analysis and Inclusion Mechanism of Native and Permethylated -Cyclodextrin-Based Rotaxanes Containing Alkylene Axles
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Structural Analysis and Inclusion Mechanism of Native and Permethylated -Cyclodextrin-Based Rotaxanes Containing Alkylene Axles

机译：天然和全甲基化的基于环糊精的含亚烷基桥基轮烷的结构分析和包合机理

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摘要

Native -cyclodextrin- (-CD) and permethylated -CD (PMeCD)-based rotaxanes with various short alkylene chains as axles can be synthesized through a urea end-capping method. Native -CD tends to form [3]- or [5]pseudorotaxanes and not [2]- or [4]pseudorotaxanes, which indicates that the coupled CDs act as a single fragment. End-capping reactions of the pseudorotaxanes with C18 and C24 axle lengths do not occur because the axle termini are covered by the densely stacked CDs. The number of PMeCDs on the pseudorotaxane is flexible and mainly depends on the axle length. Peracetylated -CD (PAcCD)-based rotaxanes are synthesized through O-acetylation of the -CD-based rotaxanes without any decomposition of the rotaxanated structures. The structures of PMeCD-based [3]- and [4]rotaxanes, and the molecular dynamics calculations on [3]pseudorotaxanes, indicate that the tail face of PMeCDs is regularly directed toward the axle termini. On the basis of the results obtained, it can be concluded that the directions and numbers of CDs in rotaxanes containing short alkylene chains depend on 1)the interactions between CDs, 2)the length of the alkylene axle, and 3)the interactions between the axle end and tail face of the CD.
机译：可以通过脲封端法合成具有各种短亚烷基链作为轴的基于天然-环糊精-（-CD）和基于全甲基化-CD（PMeCD）的轮烷。天然-CD倾向于形成[3]-或[5]伪轮烷，而不是[2]-或[4]伪轮烷，这表明偶联的CD充当单个片段。轴长为C18和C24的假轮烷的封端反应不会发生，因为轴末端被密集堆叠的CD覆盖。假轮烷上PMeCD的数量是灵活的，并且主要取决于轴长。基于过乙酰化的-CD（PAcCD）的轮烷是通过基于-CD的轮烷的O-乙酰化而合成的，而不会分解轮烷。基于PMeCD的[3]-和[4]轮烷的结构以及对[3]假轮烷的分子动力学计算表明，PMeCD的尾部规则地指向轴端。根据获得的结果，可以得出结论，含有短亚烷基链的轮烷中CD的方向和数量取决于1）CD之间的相互作用，2）亚烷基轴的长度以及3）之间的相互作用。 CD的轴端和尾端。

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