配合物{Cu[PHBA]_2(H_2O)_3}(H_2O)_3的水热合成、晶体结构、电化学分析及量化计算

Hydrothermal synthesis,electrochemical properties and calculation of complex {Cu[PHBA]_2(H_2O)_3}(H_2O)_3

在甲醇和水的混合溶剂中通过水热反应,以对羟基苯甲酸和4,4′-联吡啶为配体合成了配合物{Cu[PHBA]_2(H_2O)_3} (H_2O)_3,并测定了配合物的晶体结构,该晶体属三斜晶系,空间群c2(1),晶胞参数为:a=2.4428(5)nm,b=1.14476(17)nm,c=0.72516(11)nm,α=β=γ=90.00°,V=2.0278(6)nm^3,Dc=1.578g/cm^3,Z=4,F(000)=1004。最终偏离因子R_1= 0.0304,wR_2=0.0796。配合物中Cu(Ⅱ)离子与2个对羟基苯甲酸的2个羧基O原子及3个水分子中的3个氧原子配位,形成三角双锥结构,铜位于结构中心。结合晶体结构对配合物进行了电化学性质分析和量子化学计算。

The title complex with 4-hydroxybenzoic acid（PHBA） , 4,4′-bipyridine, has been synthesized and characterized by hydrothermal synthesis. It falls into the Orthorhombic, of the space group c2 （ 1 ） with α = 2. 4425 （5） nm,b = 1. 14476 （ 17 ） nm, characteristic c = 0. 72516 （ 11 ） nm,α =β = γ= 90.00°, V = 2. 0278 （6） nm^3 , Dc = 1. 578 g/cm^3 , Z = 4, F（000） = 1004. The reliability factor R1 = 0. 0304, ωR2 = 0. 0796. The crystal structure shows that the copper （ Ⅱ ） is coordinated with two oxygen atoms from two 4- hydroxybenzoic acid and three oxygen atoms from three water molecales, forming a triganal-bipyramid geometry, where the copper sets in the center of the configuration. The cyclic voltametric behavior and quantum chemical calculation of the complex is also reported.