2'-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[2,4']bi[[1,3]dithiolylidene]-5'-thione | 294676-89-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 2'-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[2,4']bi[[1,3]dithiolylidene]-5'-thione
• 英文别名: 2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(1,3-dithiol-2-ylidene)-1,3-dithiolane-4-thione
• CAS: 294676-89-4
• 化学式: C₁₁H₆S₉
• 分子量: 426.763
• InChiKey: IFYYOKFTIMDVIL-UHFFFAOYSA-N

物化性质

• 沸点：
  475.3±55.0 °C(Predicted)
• 密度：
  1.89±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  235
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  copper(ll) bromide 、 2'-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[2,4']bi[[1,3]dithiolylidene]-5'-thione 以 二硫化碳 、 乙腈 为溶剂， 以>99的产率得到
  参考文献：
  名称：

  1:1 Complexes of Dimethylthio- and Ethylenedithio-tetrathiafulvalenothioquinone- 1,3-dithiolemethides with CuBr₂ as a New Type of π/d Molecular System

  摘要：

  The reaction of dimethylthio- (1) and ethylenedithio-tetrathiafulvalenothioquinone-1,3-dithiolemethides (2) with CuBr2 gave 1:1 complexes between the donors and CuBr2, 1.CuBr2 and 2.CuBr2, in which the Cu atom of CuBr2 binds to the thiocarbonyl S atom in 1 and 2. The electrical conductivity (sigma) of 1.CuBr2 at room temperature was ca. 10(-5) S cm-1, while a comparatively high value of 4.0 S cm-1 was obtained for 2.CuBr2, whose temperature dependence of sigma exhibited, however, semiconducting behavior with a very small activation energy of 0.18 eV. The observed paramagnetic susceptibilities (chi p's) of the Cu complexes were composed of both a component due to the localized Cu spins obeying the Curie-Weiss law and a temperature-independent chi p due to the conducting pi electrons on the 1- or 2-stacked columns. From the Curie constants obtained, the degrees of intramolecular electron transfer from 1 and 2 to CuBr2 moieties were estimated at ca. 90% and 60%, respectively. The small, negative Weiss temperature suggest very weak antiferromagnetic interactions among the Cu spins on the CuBr2 moieties.

  DOI：

  10.1021/ic0001098
• 作为产物：
  描述：

  2-methylsulfanyl-1,3-dithiolan-2-ium tetrafluoroborate 、 alkaline earth salt of/the/ methylsulfuric acid 在 溶剂黄146 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 以45%的产率得到2'-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[2,4']bi[[1,3]dithiolylidene]-5'-thione
  参考文献：
  名称：

  Crystal structures, and electrical conduction and magnetic properties in CuCl4 salts of dimethylthio- and ethylenedithio-tetrathiafulvalenothioquinone-1,3-dithiolemethides

  摘要：

  The reaction of dimethylthio- (1) and ethylenedithio-tetrathiafulvalenothioquinone-1,3-dithiolemethides (2) with CuCl2 afforded the corresponding CuCl4 salts, (1)2·CuCl4 and (2)3·CuCl4. For (1)2·CuCl4 the 1 molecules are stacked to form a one-dimensional column, and in each column the neighboring 1 molecules are dimerized. On the other hand, the 2 molecules in (2)3·CuCl4 are stacked one-dimensionally in a triad unit. The CuCl4 ions intervene between the 1- or 2-stacked columns in each case. The electrical resistivities (ρ) for single crystals of (1)2·CuCl4 and (2)3·CuCl4 were 3 × 104 and 0.6 Ω cm at room temperature, respectively. The ρ value of (2)3·CuCl4 increased continuously on cooling, and its activation energy was 0.15 eV, which became gradually smaller with increasing applied pressure. For (1)2·CuCl4 the Cu(II) spins on the CuCl4 ions were only present whilst (2)3·CuCl4 involved both conducting π electrons on the 2-stacked column and localized Cu(II) spins on the CuCl4 ions which did not interact with each other between 300 and ca. 170 K, but below ca. 170 K the conducting π electrons disappeared, presumably as a result of interaction with the localized d spins.

  DOI：

  10.1039/b006173p