dimethylthio-tetrathiafulvalenothioquinone-1,3-diselenolemethide | 566164-46-3

• 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: dimethylthio-tetrathiafulvalenothioquinone-1,3-diselenolemethide
• 英文别名: 2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(1,3-diselenol-2-ylidene)-1,3-dithiolane-4-thione
• CAS: 566164-46-3
• 化学式: C₁₁H₈S₇Se₂
• 分子量: 522.567
• InChiKey: CTFREIXZICXCMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  184
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  dimethylthio-tetrathiafulvalenothioquinone-1,3-diselenolemethide 、 tetraethylammonium tetrabromoferrate(III) 以 乙醇 、 氯苯 为溶剂， 生成 [dimethylthio-tetrathiafulvalenothioquinone-1,3-diselenolemethide]FeBr4
  参考文献：
  名称：

  Electrical Conducting and Magnetic Properties of (Ethylenedithiotetrathiafulvalenothioquinone-1,3-diselenolemethide)₂·FeBr₄ (GaBr₄) Crystals with Two Different Interlayer Arrangements of Donor Molecules

  摘要：

  Two donor molecules newly synthesized, dimethylthio- and ethylenedithio-tetrathiafulvalenothioquinone-1,3-diselenolemethides (1 and 2), were used to prepare their charge-transfer (CT) salts with a magnetic FeBr4- counteranion. For 1, a low electrical conducting 1:1 salt (1(.)FeBr(4)) was obtained, in which molecules of 1 are tightly dimerized in a one-dimensional (1D) stacking column. On the other hand, 2 gave a 2:1 salt (2(2)(.)FeBr(4)) as two different kinds of plate crystals (I and 11). Both I and II possess similar stacking structures of molecules of 2 in each 1D column with a half-cut pipelike structure along the c axis. However, for I, the stacking columns are aligned in the same direction along the a and b axes, while for II they are in the same direction along the a axis, but in the reverse direction along the b axis, resulting in the difference in the relative arrangement of molecules of 2 and FeBr4- ions between the two crystals. The room-temperature electrical conductivities of the single crystals of I and II were 13.6 and 12.7 S cm(-1), respectively. The electrical conducting behavior in I was metallic above 170 K but changed to be semiconducting with a very small activation energy of 7.0 meV in the temperature range 4-170 K. In contrast, II showed the semiconducting behavior in the whole temperature range 77-285 K. The corresponding nonmagnetic GaBr4- salts with almost the same crystal structure as I and II showed definitively different electrical conducting properties in the metal to semiconductor transition temperature in I as well as in the magnitude of activation energy in the semiconducting region of I and II. The interaction between the d spins of FeBr4- ions was weak and antiferromagnetic in both I and II, but the magnitude of the spin interaction was unexpectedly larger compared with that in the FeBr4- salt of the corresponding sulfur derivative of 2 with closer contact between the neighboring FeBr4- ions. These electrical conducting and magnetic results suggest a significant interaction between the conducting pi electrons and the d spins of FeBr4- ions located near the columns or layers.

  DOI：

  10.1021/ic030083v