| 1613314-80-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1613314-80-9
• 化学式: C₁₉H₂₃N₃NiO₂
• 分子量: 384.101
• InChiKey: AVZFFGHCSXFQOM-ZWXFCGGNSA-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：

  nickel(II) perchlorate hexahydrate 、 2-(1-(2-(diethylamino)ethylimino)ethyl)naphthalen-1-ol 、 sodium isocyanate 以 甲醇 为溶剂， 反应 2.0h， 以70.3%的产率得到
  参考文献：
  名称：

  Synthesis, characterization and DFT study of nickel(II) complexes of a N2O donor Schiff base with different pseudo-halides: Formation of supra-molecular architectures by C–H⋯π interactions

  摘要：

  Four new mono-nuclear square planar nickel(II) complexes [Ni(L)(N-3)] (1), [Ni(L)(NCO)] (2), [Ni(L)(NCS)] (3) and [Ni(L)(NCSe)] (4), where HL = 2-(1-(2-(diethylamino)ethylimino)ethyl)naphthalen-1-ol, have been synthesized and characterized by elemental analysis, IR, UV-Vis, fluorescence spectroscopy and single crystal X-ray diffraction studies. The ligand is so designed that there is no possibility of hydrogen bonding interactions in all the four complexes. However, the C-H center dot center dot center dot pi interactions lead to the formation of one-dimensional chain in complex 2 and two-dimensional sheets in the other three complexes. The geometries of all complexes are optimized in the singlet ground states by DFT calculation. Electronic spectra of the complexes are explained using TD DFT calculation. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.03.061