| 1338236-82-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 1338236-82-0
• 化学式: C₃₈H₃₆INO₆S
• 分子量: 761.677
• InChiKey: KYSQSLKTGLGJNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.23
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  58.62
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  、 5-(tributylstannyl)-2,2'-bipyridine 在 三叔丁基膦 、 caesium carbonate 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 1,4-二氧六环 为溶剂， 生成 10-[4-[2,5-Dimethoxy-4-[2,3,5,6-tetramethoxy-4-(6-pyridin-2-ylpyridin-3-yl)phenyl]phenyl]-2,5-dimethylphenyl]phenothiazine
  参考文献：
  名称：

  Hole Tunneling and Hopping in a Ru(bpy)₃²⁺-Phenothiazine Dyad with a Bridge Derived from oligo-p-Phenylene

  摘要：

  A molecular dyad was synthesized in which a Ru(bpy)(3)(2+) (bpy = 2,2'-bipyridine) photosensitizer and a phenothiazine redox partner are bridged by a sequence of tetramethoxybenzene, p-dimethoxybenzene, and p-xylene units. Hole transfer from the oxidized metal complex to the phenothiazine was triggered using a flash-quench technique and investigated by transient absorption spectroscopy. Optical spectroscopic and electrochemical experiments performed on a suitable reference molecule in addition to the above-mentioned dyad lead to the conclusion that hole transfer from Ru(bpy)(3)(3+) to phenothiazine proceeds through a sequence of hopping and tunneling steps: Initial hole hopping from Ru(bpy)(3)(3+) to the easily oxidizable tetramethoxybenzene unit is followed by tunneling through the barrier imposed by the p-dimethoxybenzene and p-xylene spacers. The overall charge transfer proceeds with a time constant of 41 ns, which compares favorably to a time constant of 1835 ns associated with equidistant hole tunneling between the same donor acceptor couple bridged by three identical p-xylene units. The combined hopping/tunneling sequence thus leads to an acceleration of hole transfer by roughly a factor of 50 when compared to a pure tunneling mechanism.

  DOI：

  10.1021/ic201446x
• 作为产物：
  描述：

  10-(2,5-dimethyl-4-(trimethylsilyl)phenyl)-10H-phenothiazine 在 四(三苯基膦)钯 、 一氯化碘 、 sodium carbonate 作用下， 以 二氯甲烷 、 水 、 甲苯 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Hole Tunneling and Hopping in a Ru(bpy)₃²⁺-Phenothiazine Dyad with a Bridge Derived from oligo-p-Phenylene

  摘要：

  A molecular dyad was synthesized in which a Ru(bpy)(3)(2+) (bpy = 2,2'-bipyridine) photosensitizer and a phenothiazine redox partner are bridged by a sequence of tetramethoxybenzene, p-dimethoxybenzene, and p-xylene units. Hole transfer from the oxidized metal complex to the phenothiazine was triggered using a flash-quench technique and investigated by transient absorption spectroscopy. Optical spectroscopic and electrochemical experiments performed on a suitable reference molecule in addition to the above-mentioned dyad lead to the conclusion that hole transfer from Ru(bpy)(3)(3+) to phenothiazine proceeds through a sequence of hopping and tunneling steps: Initial hole hopping from Ru(bpy)(3)(3+) to the easily oxidizable tetramethoxybenzene unit is followed by tunneling through the barrier imposed by the p-dimethoxybenzene and p-xylene spacers. The overall charge transfer proceeds with a time constant of 41 ns, which compares favorably to a time constant of 1835 ns associated with equidistant hole tunneling between the same donor acceptor couple bridged by three identical p-xylene units. The combined hopping/tunneling sequence thus leads to an acceleration of hole transfer by roughly a factor of 50 when compared to a pure tunneling mechanism.

  DOI：

  10.1021/ic201446x