| 1428143-35-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1428143-35-4
• 化学式: C₂₃H₃₆CuN₅Se*ClO₄
• 分子量: 624.529
• InChiKey: IWVXFKBNIIUNGG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  copper(II) perchlorate hexahydrate 、 N'-苯甲基-N,N-二甲基乙二胺 、 硒氰酸钠 以 乙醇 为溶剂， 反应 1.0h， 以46%的产率得到
  参考文献：
  名称：

  Synthesis of copper (II) complexes incorporating N,N-dimethyl-N′-benzylethylenediamine and NCX (X=O, S and Se) ligands: A combined crystallographic, spectroscopic and DFT study

  摘要：

  Three copper (II) complexes of type [Cu(L)(2)(NCX)]ClO4, 13, (L = N,N-dimethyl,N'-benzyl-1,2-diaminoethane and X = O, S and Se) were synthesized and characterized on the basis of microanalytical, spectroscopic and molar conductance. An X-ray diffraction study of [Cu(L)(2)(NCO)]ClO4 (1) reveals that the copper (II) center located in a distorted square pyramidal environment through coordination of four amine N atoms and a N atom of the terminal NCO-. Density functional theory (DFT) calculations were performed to understand the linkage isomerism of NCX- ligand from a theoretical point of view, to study the electronic structure of the complexes and the relative stabilities of the CuNCX/CuXCN isomers. DFT computational results buttressed the experimental observations indicating that the CuNCX isomer is more stable than CuXCN linkage isomer. Complexes 1 and 2 exhibit solvatochromism as evidenced from visible study in different solvents. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.12.009