三(2-苯并咪唑亚甲基)胺合锰的结构和量化计算

Synthesis and Crystal Structure and Quantum Chemistry of Tris(2-benzimidazylmethyl)amine with Manganese(Ⅱ) 

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 。

A new complex of tris(2 benzimidazylmethyl)amine (NTB) with manganese(II) was synthesized. Single crystal X ray diffraction studies show that this new compound belongs to monoclinic, space group P2 1/c with a = 1 423 8(7) nm, b = 2 480 2(3) nm, c =1 697 7(7) nm, V = 5 989 3nm 3 and Z = 4 The crystal structure was solved by heavy atom and Fourier synthesis methods, the structure was refined to R = 0 07 The coordinated number of Mn 2+ is five with a distorted trigonal bipyramid geometry. The quantum chemistry calculation shows that Mn 2+ cation locates itself in the middle of the negative charge hole formed by five nitrogen atoms.