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本文报道二氯吗啉双胍合铜的晶体结构和电子结构研究。晶体属单斜晶系,空间群P2_1/n。晶胞参数:a=7.739(2)A,b=11.593(3)A,c=12.347(3)A;β=96.43°(2),Z=4,晶胞体积V=1100.78A,理论计算密度Do=1.844g·cm~(-3)。用重原子法及差值Fourier合成解出结构,最后的R值为0.044。每个分子中,Cu(Ⅱ)为四配位的平面四边形构型,两个Cl-处于顺式。吗琳双胍中的两个N原子与Cu(Ⅱ)螯合成共平面的六员环,螯合环及环外C-N键间形成共轭π键。用CNDO/2方法研究了配合物的电子结构。
This paper reports the crystal structure and electronic structure of dichlorophoridine biguanide copper. The crystal is monoclinic, space group P2_1 / n. Cell parameters: a = 7.739 (2) A, b = 11.593 (3) A, c = 12.347 (3) A; β = 96.43 ° (2), Z = 4, cell volume V = 1100.78A, Density Do = 1.844g · cm ~ (-3). The structure was solved by heavy atom method and difference Fourier synthesis. The final R value was 0.044. In each molecule, Cu (II) is a four-coordinate planar quadrilateral configuration with two Cl- in cis. The two N atoms in the biguanide of morindane interact with Cu (Ⅱ) to form a coplanar six-membered ring, which forms a conjugated π bond between the chelating ring and the exocyclic C-N bond. The electronic structure of the complex was studied by CNDO / 2 method.