对羟基苯甲酸为主体晶格的四丁基铵包合物的制备与晶体结构

-Synthesis and Crystal Structure of Tetrabutyl Ammonium Inclusion Compound with p-hydroxybenzoic Acid Molecules as Host Lattice Building

摘要: 合成了对羟基苯甲酸为主体晶格的正四丁基铵阳离子包合物(n-C4H9)4N+(p-HOC6H4CO2-)·(p-HOC6H4CO2H),并通过单晶X射线衍射法对其进行了晶体结构测定.结果表明,晶体属正交晶系,Pna21空间群,晶胞参数a=1.632(2)nm,b=1.371 8(19)nm,c=1.396 3(19)nm,β=90°,V=3.127(7)nm3,Z=4,R1=0.062 4,wR=0.153 6.包合物中,对羟基苯甲酸阴离子和对羟基苯甲酸分子通过O—H…O氢键形成平行于(100)方向的二维主体氢键褶皱层,四丁基铵阳离子则有序填充在层与层之间的空隙中,形成典型的“三明治”型氢键结构,其中层间距约为a/2=0.816 nm

Abstract: A new inclusion compound, (nC_4H₉)_4N⁺(p-HOC6H_4CO2^-)·(p-HOC_6H4CO2H), was prepared and characterized by X-ray crystallography. Crystal data: Orthorhombic, space group Pna2₁ (No. 33), a = 1.632(2) nm, b = 1.371 8(19) nm, c = 1.396 3(19) nm, β= 90 °, V=3.127(7) nm³, Z = 4, R₁＝0.062 4, wR = 0.153 6. In the crystal structure, phydroxybenzoic acid molecules and phydroxybenzoic acid anions are joined through O—H…O hydrogen bonds to form corrugated dimensional hydrogen bonds layer paralleling to the (100) family of plane. The tetrabutyl ammonium cations are stacked the gap between the layers to form a typical “sandwich” hydrogen bonds structure, which the interlayer distance is about a/2 = 0.816 nm.