论文部分内容阅读
采用 X射线衍射方法测定了 Cu(II)单核配合物 Cu(II) (im) 4· 2 Cl O4 (C12 H16N8O8Cl2 Cu)的晶体结构 ,晶体学参数为 Mr=5 3 4 .78,单斜晶系 ,a=0 .83 5 (3 ) ,b=1 .6 6 4 (6 ) ,c=0 .81 8(3 )nm,β=1 1 0 .70 (6 ) o,V=1 .0 6 3 (7) nm3 ,Dc=1 .6 70 Mg/ m3 ,Z=2 ,F(0 0 0 ) =5 4 2 ,μ=1 .3 3 6mm-1,空间群为 P2 (1 ) / c.利用 Gaussian94量子化学程序包 ,在 B3 LYP/ L ANL2 DZ基组水平上对配合物进行了从头计算 .由其分子轨道能量、电荷分布和前线轨道的贡献可以预见 ,Cu(II)(im) 4· Cl O4 能与超氧自由基反应 ,与活性测试结果相符 .
The crystal structure of the Cu (II) mononuclear complex Cu (II) (im) 4 · 2 Cl O4 (C12 H16N8O8Cl2 Cu) was determined by X-ray diffraction. The crystallographic parameters are Mr = 534.78, A = 0.83 5 (3), b = 1 .6 6 4 (6), c = 0.81 8 (3) nm, β = 1 1 0.70 (6) o, V = 1 (0 0 0) = 5 4 2, μ = 1.33 6mm-1, the space group is P2 (1 ) / c. The ab initio calculations of the complexes at B3 LYP / L ANL2 DZ basis using the Gaussian 94 quantum chemistry package demonstrate that Cu (II) ions can be predicted from their molecular orbital energies, charge distribution and frontier orbital contributions. (im) 4 · Cl O4 can react with superoxide radicals, consistent with the activity test results.