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在乙醇水混合溶剂中,以4,4’-联苯二甲酸和1,10-邻菲罗啉为配体与高氯酸镉反应,合成了标题配合物Cd(phen)_3(ClO_4)_2。配合物(C_(36)H_(38)CdCl_2N_6O_9,6,分子量为882.14),晶体属单斜晶系,空间群P2(1)/n,晶胞参数:a=0.9354(3)nm,b=3.0081(9)nm,c=1.3057(4)nm,β=110.99°,V=3.4302(17)nm3,Dc=1.376cm3,Z=4,F(000)=2960,μ=0.721mm~(-1)。最终偏离因子R_1=0.1405,wR_2=0.4177。晶体结构表明:镉原子与3个邻菲罗啉6个氮原子,形成六配位的变形四面体结构。该文对该配合物进行了量子化学计算。
The title complex Cd (phen) _3 (ClO_4) _2 was synthesized by the reaction of 4,4’-biphenyldicarboxylic acid and 1,10-phenanthroline with cadmium perchlorate in ethanol-water mixed solvent. . (C_ (36) H_ (38) CdCl_2N_6O_9,6, with a molecular weight of 882.14). The crystal belongs to the monoclinic space group P2 (1) / n with a = 0.9354 (3) nm and b = 3.0081 (9) nm, c = 1.3057 (4) nm, β = 110.99 °, V = 3.4302 (17) nm3, Dc = 1.376 cm3, Z = 4, 1). The final deviation factor R_1 = 0.1405, wR_2 = 0.4177. The crystal structure shows that there are six nitrogen atoms of cadmium atom and three orthophenanthrolides forming a hexacoordinated deformed tetrahedron structure. In this paper, quantum chemistry calculation of the complex.