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P2_1,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 nm~3,Z=2,Mr=1626.95,Dc=1.569 g·cm~(-3),μ=0.169 mm~(-1),R_1=0.0739,Wr_2=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.~1H NMR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7.23×105 mol~(-1)·L.%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) run, b=2.06145 (6) nm, c =1.35163 (5) nm, α =90.00° ,β =96.102 (2)°,γ=90.00° ,V = 3.28676 nm~3, Z=2, Mr = 1626.95, Dc = 1.569 g·cm~(-3), μ=0. 169 mm~(-1),R_1 = 0.0739,ωR_2 =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. ~1H NMR 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 × 10~5 mol~(-1)·L in aqueous solution.
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