摘要
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 complex has been synthesized with the anthracene,maleic anhydride,potassium hydroxide and triazole,characterized by IR and elemental analysis.For the first time,its crystal structure has been determinted by the X-ray diffraction determination.The quantum chemical calculation of the title compound has been performed by G03W program.The wiberg bond order,mulliken atomic charge of the compound and the energy,proportion of its frontier molecular orbital have also been discussed.The result shows that the crystal belongs to monoclinic.The space group P2（1）/c with a=0.7799（7）nm,b=0.3924（4）nm,c=1.5606（14）nm,β=102.662（15）°,V=0.4660（8）nm^3,Dc=1.484 g/cm^3,Z=2,F（000）=216,R1=0.0404,wR2=0.0994.The energy of the title compound is-684.322344716 au,that of the HOMO and LUMO are 0.32552 au and 0.03076 au,respectively,and their energy gap is 0.35628 au,indicating that the ground state of the title compound has good stability.The date of the wiberg bond and mulliken atomic charge are consistent with sturctural determination of the title complex,which show that it is satisfacted that the theoretical chemistry method was applied to study the structure of the compound.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第11期1571-1573,1584,共4页
Computers and Applied Chemistry
基金
湖南省科技厅项目(2009FJ3101)
湖南省重点建设学科资助项目
关键词
蒽醌
晶体结构
量子化学计算
anthraquinone
crystal structure
theoretical calculation
作者简介
李薇（1973—），女，硕士研究生，副教授．研究领域：有机合成及配位化学联系人：李薇，E-mail：liwei4444600@126．com．
