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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 complex {Cu [PHBA] _2 (H_2O) _3} (H_2O) _3 was synthesized by the hydrothermal reaction of p-hydroxybenzoic acid and 4,4’-bipyridine in a mixed solvent of methanol and water. The crystal structure of the complex was determined. The crystal belongs to the triclinic system c2 (1) with the lattice parameters of a = 2.4428 (5) nm, b = 1.14476 (17) nm and 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 final deviation factor R_1 = 0.0304, wR_2 = 0.0796. Cu (Ⅱ) ions in the complex coordinate with two carboxyl O atoms of two p-hydroxybenzoic acids and three oxygen atoms in three water molecules to form a triangular double-cone structure with copper located at the center of the structure. The electrochemical properties and quantum chemistry calculations of the complexes were carried out with the crystal structure.