1,10-C12H7N2CH=N(2,6-(i-Pr)2-4-Br-C6H2) | 912486-41-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: 1,10-C12H7N2CH=N(2,6-(i-Pr)2-4-Br-C6H2)
• CAS: 912486-41-0
• 化学式: C₂₅H₂₄BrN₃
• 分子量: 446.39
• InChiKey: QTLSMFUFVIBYLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.54
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  38.14
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,10-C12H7N2CH=N(2,6-(i-Pr)2-4-Br-C6H2) 、 cobalt(II) chloride 以 正丁醇 为溶剂， 以80%的产率得到[(1,10-C12H7N2CH=N(2,6-(i-Pr)2-4-Br-C6H2))CoCl2]
  参考文献：
  名称：

  Electronically variable imino-phenanthrolinyl-cobalt complexes; synthesis, structures and ethylene oligomerisation studies

  摘要：

  The 2-imino-1,10-phenanthroline ligands, 1,10-C12H7N2-2-CR=N(2,6-i-Pr-2-4-R-1-C6H2) [R = R-1 = H (L1); R = H, R-1 = Br (L2); R = H, R-1 = CN (L3); R = H, R-1 = i-Pr (L4); R = Me, R-1 = H (L5); R = Me, R-1 = i-Pr (L6)], have been prepared in high yield from the condensation reaction of 1,10-C12H7N2-2-CR=O (R = H, Me) with one equivalent of the corresponding 4-substituted 2,6-diisopro-pylaniline. The molecular structures of L2, L5 and L6 reveal the imino nitrogen atoms to adopt a transoid configuration with respect to the phenanthrolinyl nitrogen atoms. Treatment of Lx with one equivalent of CoCl2 in n-BuOH at 90 degrees C gives the high spin complexes, (Lx)CoCl2 [Lx = L1 (1a), L2 (1b), L3 (1c), L4 (1d), L5 (le), L6 (1f)], in which the metal centres exhibit distorted square pyramidal geometries. Activation of la-If with excess methylaluminoxane (MAO) gives catalysts that are modestly active for the oligomerisation of ethylene affording mainly linear alpha-olefins along with some degree of internal olefins. While the donor capability of the 4-position of the N-aryl group does not appear to affect the activity of the catalyst, it does have an influence on the ratio of a-olefins to internal olefins. Single crystal X-ray diffraction studies have been performed on L2, L5, L6, 1a, 1c and 1f (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.06.018