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以蒽、马来酸酐,氢氧化钾和三氮唑为原料,合成了标题化合物蒽醌,经IR和元素分析对化合物进行了初步表征。用X-射线单晶衍射仪测定了其晶体结构,同时使用G03程序对该化合物进行了计算量子化学,探讨了化合物的Wiberg键级、电荷布居及前线分子轨道的能量、原子轨道布居规律。结果表明:该晶体属单斜晶系,空间群P2(1)/c,晶胞参数为:a=0.7799(7)nm,b=0.3924(4)nm,c=1.5606(14)nm,β=102.662(15)o,V=0.4660(8)nm3,Dc=1.484g/cm3,Z=2,F(000)=216,最终偏离因子R1=0.0404,wR2=0.0994;标题化合物的能量为-684.322344716au,占据轨道HOMO的能量为-0.32552au,LUMO的能量为0.03076au,两前沿轨道间的能量间隙为0.35628au,其能量间隙值较大,说明标题化合物基态的稳定性较好;同时其Wiberg键级及电荷布居的数据与晶体测试结果相吻合,表明理论化学的方法应用于该化合物结构的研究较令人满意。
The title compound anthraquinone was synthesized from anthracene, maleic anhydride, potassium hydroxide and triazole. The compounds were characterized by IR and elemental analysis. The crystal structure was determined by X-ray single crystal diffractometer, and the quantum chemical was calculated by G03 program. The Wiberg bond level, charge population and frontier molecular orbital energies, . The results show that the crystal belongs to the monoclinic space group P2 (1) / c. The unit cell parameters are a = 0.7799 (7) nm, b = 0.3924 (4) nm and c = 1.5606 = 102.662 (15) o, V = 0.4660 (8) nm3, Dc = 1.484g / cm3, Z = 2 and F (000) = 216 and the final deviation factor R1 = 0.0404 and wR2 = 684.322344716au, the energy of HOMO occupying orbital is -0.32552au, the energy of LUMO is 0.03076au, the energy gap between the two frontier orbits is 0.35628au, and the energy gap value is large, indicating that the stability of the ground state of the title compound is good; meanwhile, The data of Wiberg bond-level and charge population coincide with the crystal test results, indicating that the theoretical chemistry method is more satisfactory for the study of the structure of the compound.