bis(ethylenedithio)tetrathiafulvalenoquinone-1,3-dithiolemethide | 937391-50-9

• 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: bis(ethylenedithio)tetrathiafulvalenoquinone-1,3-dithiolemethide
• 英文别名: BEDT-TTFVO；2,5-Bis(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiolan-4-one；2,5-bis(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiolan-4-one
• CAS: 937391-50-9
• 化学式: C₁₃H₈OS₁₀
• 分子量: 500.866
• InChiKey: AUYGVLFHHZGMGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  270
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  bis(ethylenedithio)tetrathiafulvalenoquinone-1,3-dithiolemethide 、 三氯化铁 以 二硫化碳 、 乙腈 为溶剂， 生成 (bis(ethylenedithio)tetrathiafulvalenoquinone-1,3-dithiolemethide)FeCl4
  参考文献：
  名称：

  Antiferromagnetic or Canted Antiferromagnetic Orderings of Fe(III) d Spins of FeX₄^- Ions in BEDT-TTFVO(S)·FeX₄ (X = Cl, Br) [BEDT-TTFVO(S) = Bis(ethylenedithio)tetrathiafulvalenoquinone(-thioquinone)-1,3-dithiolemethide]

  摘要：

  By the reaction of new donor molecules, bis(ethylenedithio)tetrathiafulvalenoquinone(-thioquinone)-1,3-dithiolemethides [BEDT-TTFVO (1) and BEDT-TTFVS (2)] with FeX3 (X = Cl, Br) in CS2/CH3CN, 1:1 salts of 1 or 2 with an FeX4- ion (1 center dot FeX4 and 2 center dot FeX4) were obtained as black needle crystals. Their crystal structures are very similar to each other, in which the donor molecules are strongly dimerized and the dimers construct a one-dimensional uniform chain along the a axis, while the FeX4- ions are located at an open space surrounded by the neighboring donor molecules and also construct a one-dimensional uniform chain along the a axis. There are close contacts between the donor molecules and the FeX4- ions and significant differences in the contact distances among the four salts. All of the salts are semiconductors with room-temperature electrical conductivities of 10(-4)-10(-2) S cm(-1). The Fe(III) d spins of the FeX4- ions are subject to dominant ferromagnetic interaction through the participation of one of the singlet pi spins to form a short-range ferromagnetic d-spin chain. Such neighboring chains interact antiferromagnetically with each other through the singlet pi spins and are ordered at 1.0, 2.4, and 0.8 K for 1 center dot FeCl4, 1 center dot FeBr4, and 2 center dot FeCl4, respectively. On the other hand, the antiferromagnetic ordering occurred with some canted angle at 1.9 K to leave a small magnetization for 2 center dot FeBr4.

  DOI：

  10.1021/ic0617700