| 1197385-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环化合物
• CAS: 1197385-48-0
• 化学式: C₃₆H₆₀I₂O₄
• 分子量: 810.679
• InChiKey: QDHUSYTXRCPRCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.98
• 重原子数：
  42.0
• 可旋转键数：
  22.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  、 三甲基乙炔基硅 在 正丁基锂 、 zinc(II) chloride 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 19.75h， 以76%的产率得到
  参考文献：
  名称：

  Conjugated Polymers with Large Effective Stokes Shift: Benzobisdioxole-Based Poly(phenylene ethynylene)s

  摘要：

  Phenyleneethynylene-based conjugated copolymers using benzo[1,2-d:4,5-d']bis[1,3]dioxole (BDO) in the repeating unit are reported. The electronic structure of the BDO unit imparts a localized HOMO topology while the LUMO is delocalized over the polymer backbone, so that the lowest optical absorption band of the polymer has considerable intramolecular charge transfer character. This contrasts with published donor-acceptor polymers with localized LUMO and delocalized HOMO. The very large Stokes shifts of the monomers, which are due to the small oscillator strength of the lowest optical transition, are largely retained in the polymers as a result of covalently constrained dihedral angles in the substituents (not the backbone), as predicted/explained by calculations.

  DOI：

  10.1021/ja9068134
• 作为产物：
  描述：

  在 正丁基锂 、 四甲基乙二胺 、 碘 作用下， 以 正己烷 为溶剂， 反应 12.0h， 以96%的产率得到
  参考文献：
  名称：

  Conjugated Polymers with Large Effective Stokes Shift: Benzobisdioxole-Based Poly(phenylene ethynylene)s

  摘要：

  Phenyleneethynylene-based conjugated copolymers using benzo[1,2-d:4,5-d']bis[1,3]dioxole (BDO) in the repeating unit are reported. The electronic structure of the BDO unit imparts a localized HOMO topology while the LUMO is delocalized over the polymer backbone, so that the lowest optical absorption band of the polymer has considerable intramolecular charge transfer character. This contrasts with published donor-acceptor polymers with localized LUMO and delocalized HOMO. The very large Stokes shifts of the monomers, which are due to the small oscillator strength of the lowest optical transition, are largely retained in the polymers as a result of covalently constrained dihedral angles in the substituents (not the backbone), as predicted/explained by calculations.

  DOI：

  10.1021/ja9068134