期刊论文

中文

计算机与应用化学

1001-4160

2010

27

11

1571-1573,1584

10.3969/j.issn.1001-4160.2010.11.026

湖南省科技厅项目（2009FJ3101） 湖南省重点建设学科资助项目

本校为第一机构

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=0.779 9(7) nm,b=0.392 4(4) nm,c=1.560 6(14) nm,β=102.662(15)°,V=0.466 0(8) nm~3, Dc=1.484 g/cm~3,2=2,F(000)=216,最终偏离因子R_1=0.040 4,wR_2=0.099 4;标题化合物的能量为-684.322 344 716 au,占据轨道HOMO的能量为-0.325 52 au,LUMO的能量为0.030 76 au,两...

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 s...