1,3-di(1-pyrenyl)propane | 135006-12-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 1,3-di(1-pyrenyl)propane
• 英文别名: 1-(1-pyrenyl)-3-(2-pyrenyl)propane；1-(3-Pyren-2-ylpropyl)pyrene
• CAS: 135006-12-1
• 化学式: C₃₅H₂₄
• 分子量: 444.576
• InChiKey: IUWQXJXOGCEYLQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.9
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1-芘甲醛 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 、 水 、 二乙二醇 为溶剂， 反应 40.0h， 生成 1,3-di(1-pyrenyl)propane
  参考文献：
  名称：

  激光光解法研究1，3-二苯甲基丙烷中形成的分子内二聚体自由基阳离子

  摘要：

  The structure and stabilization energy of dimer radical cations of intramolecular and intermolecular pyrenyl compounds were estimated by nanosecond laser photolysis in visible and near-IR regions. Electron-transfer quenching of three intramolecular dipyrenyl compounds, 1,3-di(1-pyrenyl)propane (1Py1Py), 1-(1-pyrenyl)-3-(2-pyrenyl)propane (1Py2Py), and 1,3-di(2-pyrenyl)propane (2Py2Py), produced the intramolecular dimer radical cation in an acetonitrile solution. The charge resonance (CR) band of dimer radical cations of 1Py1Py and 2Py2Py was located at 1600 nm, and this structure was ascribed to the full-overlap conformation of two pyrenyl groups. On the other hand, 1Py2Py formed a partial-overlap dimer cation radical whose CR band appeared at > 2200 nm, which indicates a stability of ca. 2.4 kcal mol-1 less than that of the full-overlap type. The intermolecular pyrene (Py) dimer radical cation had a CR band at 1450-nm peak and was ca. 0.9 kcal mol-1 more stable than the full-overlap structure of 1Py1Py and 2Py2Py dimer radical cations. This conformation of intermolecular Py dimer radical cation was ascribed to a distorted conformation.

  DOI：

  10.1021/j100168a017