[(diphenylethylenedithiolate)Ni(6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate)]*CS2 | 1219681-17-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [(diphenylethylenedithiolate)Ni(6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate)]*CS2
• CAS: 1219681-17-0
• 化学式: CS₂*C₁₉H₁₆NiS₆
• 分子量: 571.565
• InChiKey: HGVLMUXLILOUTG-JRYLAINFSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  二硫化碳 、 nickel(II) chloride hexahydrate 、 4,5-二苯基-1,3-二硫代-4-环戊烯-2-酮 、 2,6,8,10-tetrathiobicyclo[5,3,0]dec-1(7)en-9-one 在 NaOMe 作用下， 以 甲醇 为溶剂， 以35%的产率得到[(diphenylethylenedithiolate)Ni(6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate)]*CS2
  参考文献：
  名称：

  Preparation and characterization of Ni(dpedt)(pddt) and Ni(dpedt)(pddt)·CS2, where dpedt is diphenylethylenedithiolate and pddt is 6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate

  摘要：

  The unsymmetrical nickel 1,2-dithiolene complex based oil diphenylethylenedithiolate (dpedt) and 6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate (pddt) was prepared and characterized Depending on the conditions of crystallization, it is possible to obtain the complex in two different crystalline forms X-ray structure studies recognize these forms as Ni(dpedt)(pddt) and Ni(dpedt)(pddt) CS2 The experimental optical and electrochemical parameters are in a good agreement with the calculated ones. using the corresponding parameters of the symmetrical complexes. Ni(dpedt)(2) and Ni(pddt)(2). The HOMO and LUMO energy levels, obtained from optical and electrochemical measurements, are very close to the Fermi energy of (metallic) Au The chemical and electrochemical properties of both forms showed that they ale stable in air and could be candidate materials for optics and electronics (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.poly.2009.11.014