| 1391420-84-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• CAS: 1391420-84-0
• 化学式: C₅₀H₃₇N₃O₉
• 分子量: 823.858
• InChiKey: LLELBRSSEBUJGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.92
• 重原子数：
  62.0
• 可旋转键数：
  3.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  155.51
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  、 在 吡啶 作用下， 反应 24.0h， 以71%的产率得到6-[4-[13-(2,5-Ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,5-dimethylphenyl]-13-[4-(2,3,5,6-tetramethyl-4-perylen-3-ylphenyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
  参考文献：
  名称：

  Fast Photodriven Electron Spin Coherence Transfer: A Quantum Gate Based on a Spin Exchange J-Jump

  摘要：

  Photoexcitation of the electron donor (D) within a linear, covalent donor-acceptor-acceptor molecule (D-A(1)-A(2)) in which A(1) = A(2) results in sub-nanosecond formation of a spin-coherent singlet radical ion pair state, (1)(D+center dot-A(1)(-center dot)-A(2)), for which the spin-spin exchange interaction is large: 2J = 79 +/- 1 mT. Subsequent laser excitation of A(1)(-center dot) during the lifetime of (1)(D+center dot-A(1)(-center dot)-A(2)) rapidly produces (1)(D+center dot-A(1)-A(2)(-center dot)), which abruptly decreases 2J 3600-fold. Subsequent coherent spin evolution mixes (1)(D+center dot-A(1)-A(2)(-center dot)) with (3)(D+center dot-A(1)-A(2)(-center dot)), resulting in mixed states which display transient spin-polarized EPR transitions characteristic of a spin-correlated radical ion pair. These photodriven J-jump experiments show that it is possible to use fast laser pulses to transfer electron spin coherence between organic radical ion pairs and observe the results using an essentially background-free time-resolved EPR experiment.

  DOI：

  10.1021/ja305650x
• 作为产物：
  描述：

  、 1,4,5,8-萘四甲酸酐 在 吡啶 作用下， 反应 18.33h， 以44%的产率得到
  参考文献：
  名称：

  Fast Photodriven Electron Spin Coherence Transfer: A Quantum Gate Based on a Spin Exchange J-Jump

  摘要：

  Photoexcitation of the electron donor (D) within a linear, covalent donor-acceptor-acceptor molecule (D-A(1)-A(2)) in which A(1) = A(2) results in sub-nanosecond formation of a spin-coherent singlet radical ion pair state, (1)(D+center dot-A(1)(-center dot)-A(2)), for which the spin-spin exchange interaction is large: 2J = 79 +/- 1 mT. Subsequent laser excitation of A(1)(-center dot) during the lifetime of (1)(D+center dot-A(1)(-center dot)-A(2)) rapidly produces (1)(D+center dot-A(1)-A(2)(-center dot)), which abruptly decreases 2J 3600-fold. Subsequent coherent spin evolution mixes (1)(D+center dot-A(1)-A(2)(-center dot)) with (3)(D+center dot-A(1)-A(2)(-center dot)), resulting in mixed states which display transient spin-polarized EPR transitions characteristic of a spin-correlated radical ion pair. These photodriven J-jump experiments show that it is possible to use fast laser pulses to transfer electron spin coherence between organic radical ion pairs and observe the results using an essentially background-free time-resolved EPR experiment.

  DOI：

  10.1021/ja305650x