对称四甲基六元瓜环与2-苄基咪唑啉盐酸盐自组装包合物的晶体结构  

Crystal structures of self-assembly inclusion compound of tetramethyl-substituted cucurbit[6] uril with 2-benzyl-2-imidazoline hydrochloride salt

作　　者：陈明华[1,2] 黄英[1] 祝黔江[1] 薛赛凤[1] 陶朱[1] 

机构地区：[1]贵州大学贵州省大环化学及超分子化学重点实验室,贵州贵阳550025 [2]贵州省黔西南民族师范高等专科学校化学生物系,贵州兴义562400

出　　处：《化学研究与应用》2009年第11期1521-1524,共4页Chemical Research and Application

基　　金：国家自然科学基金资助项目(20662003;20767001)

摘　　要：以2-苄基-咪唑啉盐酸盐(Benid)为客体,对称四甲基六元瓜环(TMeQ[6])为主体,在水溶液中形成自组装包合物(TMeQ[6]-Benid)的晶体。X-射线单晶衍射实验表明,Benid-TMeQ[6]为单斜晶系,空间群P21,晶胞参数:a=1.18633(5)nm,b=2.06145(6)nm,c=1.35163(5)nm,α=90.00°,β=96.102(2)°,γ=90.00°,V=3.28676 nm3,Z=2,Mr=1626.95,Dc=1.569 g.cm-3,μ=0.169 mm-1,R1=0.0739,wR2=0.1412。通过多种非共价键弱相互作用,主客体以1∶1的包结比形成自组装包合物,客体的苯环被包结在主体的空腔内。1HNMR结果进一步证实了在溶液中也是同样的包结模式,包结稳定常数为7.23×105mol-1.L。(CCDC:710285)A novel supramolecular self-assembly inclusion compound of tetrametyl-substituted cucurbit [ 6 ] uril （TMeQ [ 6 ] ） with 2- Benzyl-2-imidazoline hydrochloride （Benid） was synthesized in aqueous solution. The experimental result of X-ray single crystal diffraction analysis revealed that the Benid - TMe6 belongs to monocline system with space group P21, with unit cell parameters a =1.18633 （5） nm, b=2.06145 （6） nm, c=1.35163 （5） nm, a=90.00°,β=96.102 （2）°,T=90.00°,V=3.28676 nm3, Z=2, Mr= 1626.95,Dc = 1. 569 g·cm^-3, μ =0. 169 mm^-1,R1= 0. 0739,ωR2 0. 1412. The formation of the self-assembly inclusion compound is constructed of the host TMeQ [ 6 ] and the guest Benid with a 1：1 ratio through several different non-covalent interactions, the phenyl moiety of the guest is included deeply into the cavity of host. 1HNMR analysis showed the similar interaction model and defined the stability of the host-guest inclusion compound at pH 5.8 with a host： guest ratio of 1 ： 1 form quantitatively as 7.23 × 105 mol^-1 .L in aqueous solution. （ CCDC ：710285 ）

关 键 词：对称四甲基六元瓜环 2-苄基-咪唑啉盐酸盐 主客体包合物 自组装 

分 类 号：O643.3[理学—物理化学]