(Cu4I4)(acetonitrile)2(6-ethyl-o-toluidine)2 | 174815-48-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (Cu4I4)(acetonitrile)2(6-ethyl-o-toluidine)2
• 英文别名: acetonitrile;2-ethyl-6-methylaniline;iodocopper
• CAS: 174815-48-6
• 化学式: C₂₂H₃₂Cu₄I₄N₄
• 分子量: 1114.32
• InChiKey: NKZKTQVQDZAZNZ-UHFFFAOYSA-J

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(l) iodide 、 2-甲基-6-乙基苯胺 、 乙腈 以 乙腈 为溶剂， 生成 (Cu4I4)(acetonitrile)2(6-ethyl-o-toluidine)2
  参考文献：
  名称：

  Correlation of structure and emission in solid state copper(I) complexes; [Cu4I4(CH3CN)2(L)2], L = aniline derivative

  摘要：

  Four complexes of the type [Cu4I4(CH3CN)(2)(L)(2)], L=aniline derivative: Cu4I4(CH3CN)(2)(2,6-dimethylaniline)(2) (I), triclinic, P $$(1) over bar, a=12.449(3), b=14.108(6), c= 10.606(4) Angstrom, (alpha=73.46(3)), beta=95.00(2), gamma =73.42(3)degrees, V=1682.3(10)Angstrom(3); CU4I4(CH3CN)(2)(o-ethylaniline)(2) (II), triclinic, P $$(1) over bar, a=12.224(2), b=14.073(5), c=12.198(4) Angstrom, alpha= 114.32(2), beta=87.85(2), gamma=68.45(2)degrees, V= 1734.0(8) Angstrom(3); CU4I4(CH3CN)(2)(6-ethyl-o-toluidine)(2) (III), orthorhombic, Pnam, a=14.976(6), b=21.187(6), c=12.545(2) Angstrom, V=3980.7(2) Angstrom(3); Cu4I4(CH3CN)(2)(p-anisidine)(2) (IV), monoclinic, A2/a, a=20.032(10), b=7.863(1), c=18.715(9) Angstrom, beta=101.56(4)degrees, V=2888.0(2) Angstrom(3); were examined by single crystal X-ray diffraction. Complexes I and II have no internal symmetry elements, III has an internal minor and IV has a two-fold axis. Ab initio calculations based on the atomic positional parameters of complexes containing the three types of symmetry elements reveal HOMO orbitals to be dominated by the p orbitals of the iodine atoms whereas the LUMO orbitals contain major contributions from copper based p orbitals.

  DOI：

  10.1016/0020-1693(95)04583-x