4,4’-醚氧二苯甲酸的晶体结构与理论计算

Crystal Structure and Theoretical Calculation of 4,4'-Oxybis(Benzoic Acid)

采用水热法得到了一种新型有机化合物4,4’醚氧二苯甲酸(C28H20O10),并对其进行了元素分析,通过X-射线单晶衍射测定了该晶体结构,晶体属正交晶系,空间群Pbca;晶胞参数:a=14.8468(17)nm,b=5.7249(7)nm,c=27.481(3)nm,α=90°,β=90°,γ=90°;Z=4,V=2335.8(5)nm3,Dc=1.469mg.m-3,μ=0.113 mm-1,F(000)=1072,最终偏离因子R1=0.0681,wR2=0.0993。在实验的基础上,运用Gaussian 03程序,在6-31G(d)的基组水平上,采用HF与B3LYP两种方法对标题化合物进行了几何全优化,并对其成键情况及自然键轨道(NBO)进行了分析。

One new organic compound 4,4＇-oxybis（benzoic acid） （C28H20010） has been obtain with the hydro- thermal synthesis method and characterized by X- ray diffraction study, elemental analysis. The single crystal X - ray diffraction study shows that the title compound crystallizes in orthorhombic system, space group Pbca. Crystal data of the compound ： a=14.8468（17）nm,b=5.7249（7）nm,c=27.481（3）nm,α=90°,β=90°,γ=90°;Z=4,V=2335.8（5）nm3,Dc=1.469mg.m-3,μ=0.113 mm-1,F（000）=1072, The final R1 and wR2 are 0.0681 and 0.0993. The theoretical investigation of the title compound as a structure unit was carried out by B3LYP/6 - 31G （d） and HF/6 -31G （d） methods, and the natural bond orbital were analyzed and atomic charges were also discussed.