在甲苯溶剂中以蒽和顺丁烯二酸酐为原料合成了标题化合物C36H24O6,并测定了化合物的晶体结构,该晶体属单斜晶系,空间群P2(1)／c,晶胞参数为:a=1．1255(3)nm,b=0．9482(2)nm,c=1．2894(3)nm,β=103．563(4)°,V=1．3376(5) nm3,Dc=1．372 g/cm3,Z=2,F(000)=576。最终偏离因子R1=0．0436,wR2=0．0886。依据晶体结构数据使用G03程序对化合物进行了量子化学计算,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律。 The title compound C36H24O6 was synthesized from anthracene and maleic anhydride in toluene solvent and the crystal structure of the compound was determined. The crystal belongs to the monoclinic system P2 (1) / c. The unit cell parameters are: a = 1.1255 (3) nm, b = 0.9482 (2) nm, c = 1.2894 (3) nm, β = 103.563 (4) °, V = 1.3376 (5) nm3, Dc = 1.372 g / cm3, Z = 2, F (000) = 576. The final deviation factor R1 = 0.0436, wR2 = 0.0886. According to the crystal structure data, G03 program was used to calculate the quantum chemical compounds, and the stability of the compounds, molecular orbital energies, and the net atomic charge residence law were discussed.