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由Phen(Phen=1,10-phenanthroline)与铜(II)离子反应,合成了标题配合物[Cu(Phen)2NO3](OH).6H2O.单晶X射线衍射分析表明,晶体属单斜晶系,空间群为:P2(1)/c,晶胞参数:a=0.994 2(4)nm,b=2.635 8(9)nm,c=1.055 1(4)nm,β=106.045(6)°,V=2.657 2 nm3,Z=4,Dx=1.527 g.cm-3,μ(Moka)=8.88 cm-1,F(000)=1 268,R1=0.044 1,wR2=0.111 0[I>2σ(I)].配合物中Cu—O、Cu—N键键长分别为0.201 4~0.233 2 nm和0.203 5~0.221 8 nm,中心铜原子与六个配位原子形成变形八面体结构.晶体中结构单元通过分子间氢键和π-π堆积,形成了三维网络结构.对标题配合物进行了量化计算,得原子轨道贡献信息.
The title complex [Cu (Phen) 2NO3] (OH) .6H2O was synthesized from the reaction of Phen (Phen = 1,10-phenanthroline) and copper (II) ions.The single crystal X-ray diffraction showed that the crystal was monoclinic The space group is: P2 (1) / c, cell parameters: a = 0.994 2 (4) nm, b = 2.635 8 (9) nm, c = 1.055 1 (Moka) = 8.88 cm-1, F (000) = 1,268, R1 = 0.0441, wR2 = 0.111 0 [I > 2σ (I)]. The Cu-O and Cu-N bond lengths in the complex are 0.201 4 ~ 0.233 2 nm and 0.203 5 ~ 0.221 8 nm, respectively. The center copper atom and the six coordination atoms form a deformed octahedral structure The structural unit in the crystal forms a three-dimensional network structure by intermolecular hydrogen bonding and π-π stacking, and the quantum yield of the orbital is obtained by quantitative calculation of the title complex.