Contorted Conformations of 1,4-Butylidenedipyridinium and 1,10-Decylidenedipyridinium Cationic Guests in a Cucurbit[8]uril Host
Contorted Conformations of 1,4-Butylidenedipyridinium and 1,10-Decylidenedipyridinium Cationic Guests in a Cucurbit[8]uril Host
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DOI：
10.1002/ejoc.201001504
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发表时间：
2011-04
影响因子：
2.8
通讯作者：
Xin Xiao;Q. Wang;Y. Yu;Zhiyin Xiao;Z. Tao;S. Xue;Qian-jiang Zhu;Jing-Xin Liu;Xinhua Liu
中科院分区：
文献类型：
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作者：
Xin Xiao;Q. Wang;Y. Yu;Zhiyin Xiao;Z. Tao;S. Xue;Qian-jiang Zhu;Jing-Xin Liu;Xinhua Liu
在水溶液中，1，4-亚丁基二吡啶（C4DP 2+）和1，10-癸基二吡啶（C10 DP 2+）阳离子客体与葫芦[8]脲（Q[8]）主体形成了高度稳定的1：1包结配合物.对包合物的单晶结构分析表明，CnDP 2+（n = 4，10）阳离子客体的烷基链在Q[8]主体的空腔内形成了一种非常规的扭曲构象，这归因于良好的主-客体相互作用（包括电荷-偶极和疏水相互作用）.此外，它们的晶体结构表明，烷基链和芳基可以同时被封装到Q[8]主体中，并且烷基链比芳基更有利地被封装到Q[8]主体中。
1,4-Butylidenedipyridinium (C 4 DP 2+ ) and 1,10-decylidenedipyridinium (C 10 DP 2+ ) cationic guests form highly stable 1:1 inclusion complexes in aqueous solution with a cucurbit[8]uril (Q[8]) host. Single-crystal structure analysis of the inclusion complexes revealed that the alkyl chain of the C n DP 2+ (n = 4, 10) cationic guest adopts an unconventional contorted conformation, which is attributed to favorable host-guest interactions (including charge―dipole and hydrophobic interactions) when bound within the cavity of the Q[8] host. Moreover, their crystal structures suggest that the alkyl chain and the aromatic group can be encapsulated into the Q[8] host simultaneously, and the alkyl chain is more favorably encapsulated into the Q[8] host than the aromatic group.