11,22-Bis(3,5-ditert-butylphenoxy)-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone | 876301-65-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 11,22-Bis(3,5-ditert-butylphenoxy)-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• 英文别名: 11,22-bis(3,5-ditert-butylphenoxy)-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• CAS: 876301-65-4
• 化学式: C₆₈H₈₂N₂O₆
• 分子量: 1023.41
• InChiKey: ALWKKCGHFBFRTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.7
• 重原子数：
  76
• 可旋转键数：
  20
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  93.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-乙基己胺 、 1,7-(3',5'-di-t-butylphenoxy)perylene-3,4:9,10-tetracarboxyanhydride 在 吡啶 作用下， 反应 12.0h， 以59%的产率得到11,22-Bis(3,5-ditert-butylphenoxy)-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
  参考文献：
  名称：

  通过 ENDOR 光谱观察到的 π 堆叠共价和自组装苝二酰亚胺中的电子跳跃

  摘要：

  我们对一系列基于苝-3,4:9,10-双(二甲酰亚胺) (PDI) 的自由基阴离子进行了室温、溶液相电子顺磁共振和电子核双共振研究。研究了以下系统：两个 PDI 单体、一个共价共面二聚体和两个共价三叶形 PDI3 分子，其中一个自组装成 pi 堆积的二聚体。共价和自组装二聚体中未配对电子的完全共享是通过这些物种中超精细耦合常数相对于单体的减半来揭示的。这些结果和电子吸收光谱表明，在 >107 Hz 时间尺度上的电子跳跃发生在还原和中性发色团对之间。

  DOI：

  10.1021/ja057031k

文献信息

• Making a Molecular Wire:  Charge and Spin Transport through <i>p</i><i>ara</i>-Phenylene Oligomers
  作者：Emily A. Weiss、Michael J. Ahrens、Louise E. Sinks、Alexey V. Gusev、Mark A. Ratner、Michael R. Wasielewski

  DOI：10.1021/ja0398215

  日期：2004.5.1

  Functional molecular wires are essential for the development of molecular electronics. Charge transport through molecules occurs primarily by means of two mechanisms, coherent superexchange and incoherent charge hopping. Rates of charge transport through molecules in which superexchange dominates decrease approximately exponentially with distance, which precludes using these molecules as effective molecular wires. In contrast, charge transport rates through molecules in which incoherent charge hopping prevails should display nearly distance independent, wirelike behavior. We are now able to determine how each mechanism contributes to the overall charge transport characteristics of a donor-bridge-acceptor (D-B-A) system, where D = phenothiazine (PTZ), B = p-oligophenylene, and A = perylene-3,4:9,10-bis(dicarboximide) (PDI), by measuring the interaction between two unpaired spins within the system's charge separated state via magnetic field effects on the yield of radical pair and triplet recombination product.
• Electron Hopping in π-Stacked Covalent and Self-Assembled Perylene Diimides Observed by ENDOR Spectroscopy
  作者：Michael J. Tauber、Richard F. Kelley、Jovan M. Giaimo、Boris Rybtchinski、Michael R. Wasielewski

  DOI：10.1021/ja057031k

  日期：2006.2.1

  solution-phase electron paramagnetic resonance and electron-nuclear double resonance studies on a series of radical anions based upon perylene-3,4:9,10-bis(dicarboximide) (PDI). The following systems were studied: two PDI monomers, a covalent, cofacial dimer, and two covalent trefoil-PDI3 molecules, one of which self-assembles into pi-stacked dimers. Full sharing of the unpaired electron in the covalent

  我们对一系列基于苝-3,4:9,10-双(二甲酰亚胺) (PDI) 的自由基阴离子进行了室温、溶液相电子顺磁共振和电子核双共振研究。研究了以下系统：两个 PDI 单体、一个共价共面二聚体和两个共价三叶形 PDI3 分子，其中一个自组装成 pi 堆积的二聚体。共价和自组装二聚体中未配对电子的完全共享是通过这些物种中超精细耦合常数相对于单体的减半来揭示的。这些结果和电子吸收光谱表明，在 >107 Hz 时间尺度上的电子跳跃发生在还原和中性发色团对之间。