3,5-二羟基苯甲酸和氯离子为主体分子 包合物的晶体结构研究

Study on the crystal structure of inclusion compound of 3,5-dihydroxybenzoic acid and chloride ion as the host molecule

用X射线单晶衍射试验方法测定了主体分子为3,5-二羟基苯甲酸和氯离子,客体分子为正四丁基铵包合物的晶体结构([(C_(4)H 9)4N]+·Cl-·2C_(7)H_(6)O_(4))。晶体属正交晶系,C_(2)/c空间群,其中a=2.1034(2)nm,b=1.79399(10)nm,c=1.51356(15)nm,β=115.392(10)°,Z=8,R_(1)=0.0592,wR=0.1993。在标题化合物的晶体结构中,3,5-二羟基苯甲酸和氯离子通过O-H…O和O-H…Cl氢键形成沿b轴的一维长链,四丁基铵阳离子与主体分子通过C-H…Cl和C-H…O氢键连接得到三维的氢键晶体网格,主客体分子氢键加固了晶体的网格结构。

New inclusion compound of 3,5-dihydroxybenzoic acid and chloride ion as host molecule and tetrabutylammonium as guest molecule[(C_(4)H 9)4N]+·Cl-·2C_(7)H_(6)O_(4) have been prepared and characterized by X-ray crystallography.Crystal data:Orthorhombic C_(2)/c,a=2.1034(2)nm,b=1.79399(10)nm,c=1.51356(15)nm,β=115.392(10)°,Z=8,R_(1)=0.0592,wR=0.1993.In the crystal structure of the title compound,3,5-Dihydroxybenzoic acid and chloride ion formed a one-dimensional long chain along b axis through the hydrogen bonds of O-H…O and O-H…Cl.The three-dimensional hydrogen-bonded crystal structure is formed by host-guest C-H…O and C-H…Cl hydrogen bonds between the tetrabutylammonium cations and the host molecules.The hydrogen-bonds between host molecules and guest molecules strengthen the crystal grid.