(E)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1-diiodo-1,3-ditellurofulvene | 1266758-34-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1-diiodo-1,3-ditellurofulvene
• 英文别名: (E)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1-diiodo-1,3-ditellurole
• CAS: 1266758-34-2
• 化学式: C₁₆H₁₀I₄Te₂
• 分子量: 965.073
• InChiKey: JTJPXSSJWKEQNW-DTQAZKPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  (E)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1-diiodo-1,3-ditellurofulvene 在 sodium thiosulfate 作用下， 以 水 、 乙酸乙酯 为溶剂， 以0.2 g的产率得到(Z)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1,3-ditellurole
  参考文献：
  名称：

  Cyclodimerization of phenyliodoacetylene with elemental tellurium: New pathway to 1.3-ditellurofulvenes

  摘要：

  Thermal reaction between PhC Cl and powdered Te afforded a mixture of (E)-4-iodo-2-(iodo(phenyl)-5-phenyl-1,3-ditellurofulvene (1) and (Z)-4-iodo-2-(iodo(phenyl)-5-phenyl-1-(diiodo),3-ditellurofulvene (2), which was subsequently reduced to (Z)-4-iodo-2-(iodo(pheny1)-5-phenyl-1,3-ditellurofulvene (3). Formation of 1 and 3 as the thermodynamically most stable products has been rationalized using density functional theory (DFT) calculations. Molecular structures of 1-3 were established crystallographically. In the solid state the coordination sphere of both tellurium atoms in 2 is extended by weak intermolecular Te center dot center dot center dot pi interactions with the solvate molecule of toluene which completes the pseudo-trigonal bipyramidal coordination geometry around each Te atom and assembles 2 into the chains along the crystallographic c-axis. (c) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.08.056
• 作为产物：
  描述：

  (碘乙炔基)苯 在 碲化氢 作用下， 以 甲苯 为溶剂， 反应 8.0h， 以37.7%的产率得到(E)-4-iodo-2-(iodo(phenyl)methylene)-5-phenyl-1,3-ditellurole
  参考文献：
  名称：

  Cyclodimerization of phenyliodoacetylene with elemental tellurium: New pathway to 1.3-ditellurofulvenes

  摘要：

  Thermal reaction between PhC Cl and powdered Te afforded a mixture of (E)-4-iodo-2-(iodo(phenyl)-5-phenyl-1,3-ditellurofulvene (1) and (Z)-4-iodo-2-(iodo(phenyl)-5-phenyl-1-(diiodo),3-ditellurofulvene (2), which was subsequently reduced to (Z)-4-iodo-2-(iodo(pheny1)-5-phenyl-1,3-ditellurofulvene (3). Formation of 1 and 3 as the thermodynamically most stable products has been rationalized using density functional theory (DFT) calculations. Molecular structures of 1-3 were established crystallographically. In the solid state the coordination sphere of both tellurium atoms in 2 is extended by weak intermolecular Te center dot center dot center dot pi interactions with the solvate molecule of toluene which completes the pseudo-trigonal bipyramidal coordination geometry around each Te atom and assembles 2 into the chains along the crystallographic c-axis. (c) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.08.056