4,4'''-di-tert-butylquaterphenyl | 945462-95-3

• 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: 4,4'''-di-tert-butylquaterphenyl
• 英文别名: 1-Tert-butyl-4-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]benzene；1-tert-butyl-4-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]benzene
• CAS: 945462-95-3
• 化学式: C₃₂H₃₄
• 分子量: 418.622
• InChiKey: NJVBFYYBRPQYLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  4,4'''-di-tert-butylquaterphenyl 在 NO⁽¹⁺⁾*SbCl₆^(1-) 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Structural Characterization of Quaterphenyl Cation Radical:  X-ray Crystallographic Evidence of Quinoidal Charge Delocalization in Poly-p-phenylene Cation Radicals

  摘要：

  Quaterphenyl derivative (QP) containing tert-butyl solubilizing groups at the terminal positions yields a stable cation radical salt that was isolated, and its structure was established by X-ray crystallography. The crystal structure of neutral QP and its cation radical (QP(+center dot) SbCl6-) provides unequivocal evidence for the quinoidal stabilization of the cationic charge or polaron by smoothing out the torsional motion of the interconnected p-phenylene rings. Such an observation of stabilization of the cationic charge in a poly-p-phenylene (PPP) derivative forms the basis for the noted high conductivities in PPP oligomers in their doped state.

  DOI：

  10.1021/ja0720356
• 作为产物：
  描述：

  4,4-二碘联苯 、 4-叔丁基苯硼酸 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 16.0h， 以67%的产率得到4,4'''-di-tert-butylquaterphenyl
  参考文献：
  名称：

  Structural Characterization of Quaterphenyl Cation Radical:  X-ray Crystallographic Evidence of Quinoidal Charge Delocalization in Poly-p-phenylene Cation Radicals

  摘要：

  Quaterphenyl derivative (QP) containing tert-butyl solubilizing groups at the terminal positions yields a stable cation radical salt that was isolated, and its structure was established by X-ray crystallography. The crystal structure of neutral QP and its cation radical (QP(+center dot) SbCl6-) provides unequivocal evidence for the quinoidal stabilization of the cationic charge or polaron by smoothing out the torsional motion of the interconnected p-phenylene rings. Such an observation of stabilization of the cationic charge in a poly-p-phenylene (PPP) derivative forms the basis for the noted high conductivities in PPP oligomers in their doped state.

  DOI：

  10.1021/ja0720356

文献信息

• Structural Characterization of Quaterphenyl Cation Radical:  X-ray Crystallographic Evidence of Quinoidal Charge Delocalization in Poly-<i>p</i>-phenylene Cation Radicals
  作者：Moloy Banerjee、Sergey V. Lindeman、Rajendra Rathore

  DOI：10.1021/ja0720356

  日期：2007.7.1

  Quaterphenyl derivative (QP) containing tert-butyl solubilizing groups at the terminal positions yields a stable cation radical salt that was isolated, and its structure was established by X-ray crystallography. The crystal structure of neutral QP and its cation radical (QP(+center dot) SbCl6-) provides unequivocal evidence for the quinoidal stabilization of the cationic charge or polaron by smoothing out the torsional motion of the interconnected p-phenylene rings. Such an observation of stabilization of the cationic charge in a poly-p-phenylene (PPP) derivative forms the basis for the noted high conductivities in PPP oligomers in their doped state.