物理化学学报 >> 1999, Vol. 15 >> Issue (09): 775-782.doi: 10.3866/PKU.WHXB19990902

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三(2-苯并咪唑亚甲基)胺合锰的结构和量化计算

缪方明, 樊志, 周卫红, 齐丽宁, 李爱秀, 刘小兰   

  1. 天津师范大学晶体化学研究所，天津 300074
  • 收稿日期:1998-11-16 修回日期:1999-01-07 发布日期:1999-09-15
  • 通讯作者:

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

Miao Fang-Ming, Fan Zhi, Zhou Wei-Hong, Qi Li-Ning, Li Ai-Xiu, Liu Xiao-Lan   

  1. Institute of Chemical Crystallography,Tianjin Normal University,Tianjin 300074
  • Received:1998-11-16 Revised:1999-01-07 Published:1999-09-15
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摘要：

合成了三 ( 2-苯并咪唑亚甲基 )胺合锰 (II) (C48H50 N14O4Mn2Cl4) ,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P21 /C , 晶胞参数 :a =1.4238(7)nm ,b =2.4802 (3)nm ,c =1.6977(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0.07. 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.

关键词: 锰, 合成, 晶体结构, 三(2-苯并咪唑亚甲基)胺, 量子化学计算

Abstract:

 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.

Key words: Manganese(II), Synthesis, Crystal structure, Tris(2-benzimidazylmethyl)amine