Experimental and Computational Evidence for an Inversion in Guest Capacity in High-Generation Triazine Dendrimer Hosts
Experimental and Computational Evidence for an Inversion in Guest Capacity in High-Generation Triazine Dendrimer Hosts
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DOI：
10.1021/ja210122z
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发表时间：
2012-02-01
影响因子：
15
通讯作者：
Simanek, Eric E.
中科院分区：
文献类型：
--
作者：
Lim, Jongdoo;Pavan, Giovanni M.;Simanek, Eric E.
描述了高代三氮嘧啶树状大分子的合成、表征和主客体化学。以芘和喜树碱为客体，实验表明奇数代三嗪树状大分子的客体容量增加到第7代，但在第9代时下降。在显式溶剂中进行的分子动力学模拟显示了水分子穿透树状大分子内部的径向分布函数的这种行为的有用指纹。观察到实验测量的树突状分子的客体容量与计算确定的内部水分子数之间的线性关系。
The synthesis, characterization, and host-guest chemistry of high-generation triazine dendrimers are described. With pyrene and camptothecin as guests, experiments revealed that the guest capacity of odd-generation triazine dendrimers increased until generation 7 but decreased at generation 9. Molecular dynamics simulations conducted in explicit solvent showed a useful fingerprint for this behavior in radial distribution functions of water molecules penetrating the interior of the dendrimers. A linear relationship between the guest capacity of dendrimers measured experimentally and the number of water molecules within the interior determined computationally was observed.