N-(4-ethynylphenyl)-3,7-di-tert-butylphenothiazine | 1616858-39-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-(4-ethynylphenyl)-3,7-di-tert-butylphenothiazine
• 英文别名: 3,7-Ditert-butyl-10-(4-ethynylphenyl)phenothiazine；3,7-ditert-butyl-10-(4-ethynylphenyl)phenothiazine
• CAS: 1616858-39-9
• 化学式: C₂₈H₂₉NS
• 分子量: 411.611
• InChiKey: FIFIXRMIEYGQFJ-UHFFFAOYSA-N

物化性质

• 沸点：
  533.0±50.0 °C(predicted)
• 密度：
  1.15±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  28.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(4-ethynylphenyl)-3,7-di-tert-butylphenothiazine 、 、 水 在 copper(l) iodide 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Design and Synthesis of Bipyridine Platinum(II) Bisalkynyl Fullerene Donor–Chromophore–Acceptor Triads with Ultrafast Charge Separation

  摘要：

  Donor chromophore acceptor triads, (PTZ)(2)-Pt(bpy)C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, along with their model compound, (Ph)(2)-Pt(bpy)-C-60, have been synthesized and characterized; their photophysical and electrochemical properties have been studied, and the origin of the absorption and emission properties has been supported by computational studies. The photoinduced electron transfer reactions have been investigated using the femtosecond and nanosecond transient absorption spectroscopy. In dichloromethane, (Ph)(2)-Pt(bpy)-C-60 shows ultrafast triplet triplet energy transfer from the 3MLCT/LLCT excited state within 4 ps to give the 3C60* state, while in (PTZ)(2)Pt(bpy)-C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, charge-separated state forms within 400 fs from the 3MLCT/LLCT excited state with efficiency of over 0.90, and the total efficiency with the contribution of C-3(60)* is estimated to be 0.99. Although the forward electron transfer reactions are very rapid, the charge-separated state recombines to the singlet ground state at a time of hundreds of nanoseconds because of the difference in spin multiplicity between the charge-separated state and the ground state.

  DOI：

  10.1021/ja5040073
• 作为产物：
  描述：

  3,7-di-tert-butylphenothiazine 在 甲醇 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 18-冠醚-6 、 铜 、 potassium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 87.0h， 生成 N-(4-ethynylphenyl)-3,7-di-tert-butylphenothiazine
  参考文献：
  名称：

  Design and Synthesis of Bipyridine Platinum(II) Bisalkynyl Fullerene Donor–Chromophore–Acceptor Triads with Ultrafast Charge Separation

  摘要：

  Donor chromophore acceptor triads, (PTZ)(2)-Pt(bpy)C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, along with their model compound, (Ph)(2)-Pt(bpy)-C-60, have been synthesized and characterized; their photophysical and electrochemical properties have been studied, and the origin of the absorption and emission properties has been supported by computational studies. The photoinduced electron transfer reactions have been investigated using the femtosecond and nanosecond transient absorption spectroscopy. In dichloromethane, (Ph)(2)-Pt(bpy)-C-60 shows ultrafast triplet triplet energy transfer from the 3MLCT/LLCT excited state within 4 ps to give the 3C60* state, while in (PTZ)(2)Pt(bpy)-C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, charge-separated state forms within 400 fs from the 3MLCT/LLCT excited state with efficiency of over 0.90, and the total efficiency with the contribution of C-3(60)* is estimated to be 0.99. Although the forward electron transfer reactions are very rapid, the charge-separated state recombines to the singlet ground state at a time of hundreds of nanoseconds because of the difference in spin multiplicity between the charge-separated state and the ground state.

  DOI：

  10.1021/ja5040073

文献信息

• Design and Synthesis of Bipyridine Platinum(II) Bisalkynyl Fullerene Donor–Chromophore–Acceptor Triads with Ultrafast Charge Separation
  作者：Sai-Ho Lee、Chris Tsz-Leung Chan、Keith Man-Chung Wong、Wai Han Lam、Wai-Ming Kwok、Vivian Wing-Wah Yam

  DOI：10.1021/ja5040073

  日期：2014.7.16

  Donor chromophore acceptor triads, (PTZ)(2)-Pt(bpy)C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, along with their model compound, (Ph)(2)-Pt(bpy)-C-60, have been synthesized and characterized; their photophysical and electrochemical properties have been studied, and the origin of the absorption and emission properties has been supported by computational studies. The photoinduced electron transfer reactions have been investigated using the femtosecond and nanosecond transient absorption spectroscopy. In dichloromethane, (Ph)(2)-Pt(bpy)-C-60 shows ultrafast triplet triplet energy transfer from the 3MLCT/LLCT excited state within 4 ps to give the 3C60* state, while in (PTZ)(2)Pt(bpy)-C-60 and ((1)BuPTZ)(2)-Pt(bpy)-C-60, charge-separated state forms within 400 fs from the 3MLCT/LLCT excited state with efficiency of over 0.90, and the total efficiency with the contribution of C-3(60)* is estimated to be 0.99. Although the forward electron transfer reactions are very rapid, the charge-separated state recombines to the singlet ground state at a time of hundreds of nanoseconds because of the difference in spin multiplicity between the charge-separated state and the ground state.