对称四甲基六元瓜环与2-戊基苯并咪唑盐酸盐自组装包合物晶体结构

Crystal structure of self-assembly inclusion complex of tetramethyl-substituted cucurbit [6] uril with 2-pentyl-1H-benzo [d] imidazole hydrochloride

以对称四甲基六元瓜环(TMeQ[6])为主体,2-戊基苯并咪唑盐酸盐(PB)为客体,在水溶液中自组装形成主客体超分子化合物{PB@TMeQ[6]}.Cl.9(H2O),利用X-射线单晶衍射技术对化合物的晶体结构进行了表征。实验结果表明,主客体之间通过多种非共价键作用形成1∶1的主客体包合物,客体的芳环被瓜环包结于空腔内,烷基置于瓜环端口外侧,包合物结构单元之间与共用水分子通过氢键连接成一维超分子链。

A novel self-assembly host-guest supramolecular compound { PB@ TMeQ [ 6 ] }· Cl.9 （H2O） of tetramethyl- substituted cucurbit[ 6 ] uril with 2-pentyl-1H-benzo [ d ] imid- azole hydrochloride （PB） was synthesized in aqueous solu- tion, and the crystal structure was determined by X-ray dif- fraction. The experimental results indicate that TMeQ [ 6 ] and PB with a 1： 1 ratio through non-covalent interactions to form an inclusion complex, one end of the guest PB especially the benzimidazole moiety is whole deeply located in the hydropho- bic cavity of TMeQ [ 5 ] and the another end pentyl group is outside and far away from the TMeQ [ 6 ] portal. The host-guest inclusion complex units assembled through hydrogen bonding to form 1D supromolecular chain.