【摘 要】
：
反式 1,2 环已二胺四乙酸与铜离子合成标题配合物 ,经X射线衍射测定配合物的晶体分子结构 ,并用量子化学方法研究配合物的电子结构及分子轨道组成 .该晶体属于单斜晶系 ,空
【机 构】
：
衡阳师范学院化学与材料科学系,衡阳师范学院化学与材料科学系,衡阳师范学院化学与材料科学系 衡阳421008,衡阳421008,衡阳421008
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反式 1,2 环已二胺四乙酸与铜离子合成标题配合物 ,经X射线衍射测定配合物的晶体分子结构 ,并用量子化学方法研究配合物的电子结构及分子轨道组成 .该晶体属于单斜晶系 ,空间群为P2 (1) /c ,晶胞参数 :a =1.6 36 0 (6 ) ,b=1.3814 (5 ) ,c=1.5 5 0 3(5 )nm ,β =90 .885 (7) o,V =3.5 0 3(2 )nm3 ,Z =4 ,Dx=1.4 95 g/cm3 ,μ(MoKa) =7.74cm-1,F(0 0 0 ) =16 4 0 ,R1=0 .0 75 0 ,wR =0 .15 2 6 ;配合物中Cu -O键长为 0 .193～ 0 .2 2nm ,中心铜与配基原子形成畸型四棱锥 .
The title compound was synthesized by the reaction of 1,2-cyclohexanediaminetetraacetic acid and copper ion, and the crystal structure of the complex was determined by X-ray diffraction. The electronic structure and molecular orbital composition of the complex were studied by quantum chemical method. (1) / c, the unit cell parameters are a = 1.636 0 (6), b = 1.3814 (5), c = 1.55 0 3 (5) nm and β = 90.888 (7) o, V = 3.5 0 3 (2) nm3, Z = 4, Dx = 1.495 g / cm3, μ (MoKa) = 7.74 cm -1, F (0 0 0) = 16 4 0, 0 .0 75 0, wR = 0 .15 2 6; the Cu-O bond length in the complex was 0.193-0.22 nm, and the center copper and ligand atom formed a deformed quadrangular pyramid.
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