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合成了三 ( 2 苯并咪唑亚甲基 )胺合锰 (II) (C48H5 0 N1 4 O4Mn2 Cl4) ,采用X射线单晶衍射方法测定了晶体结构 ,并进行了量子化学计算 .晶体属于单斜晶系 ,空间群P2 1 /C ,晶胞参数 :a =1 4 2 38( 7)nm ,b =2 4 80 2 ( 3)nm ,c =1 6 977( 7)nm ,β =92 51( 4)° ,V =5 9893nm3 ,Z =4 用重原子法及傅里叶合成方法解出结构 ,最终R值为 0 0 7 Mn2 + 处于变形三角双锥配位环境中 .量子化学计算表明配体具有负电荷空穴 ,使其易于与金属离子配位
Synthesis of tris (2 benzimidazole methylene) amine manganese (II) (C48H5 0Ni4O4Mn2Cl4), the crystal structure was determined by X-ray single crystal diffraction method, and the quantum chemical calculation of the crystal belongs to monoclinic Crystal system, space group P2 1 / C, unit cell parameters: a = 1 4 2 38 (7) nm, b = 2 4 80 2 (3) nm, c = 1 6 977 (7) nm, β = 92 51 (4) °, V = 59893nm3, Z = 4 The structure was solved by the method of heavy atom and Fourier synthesis, and the final R value was 0 0 7 Mn2 + was in the environment of the deformed triangular double cone. Quantum chemical calculations Ligands have negatively charged holes, making them easy to coordinate with metal ions