2,3,9,10,16,17-hexakis(dodecyloxy)-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosanate(2-)-N(27),N(28),N(29),N(30)nickel(II) | 261787-32-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 2,3,9,10,16,17-hexakis(dodecyloxy)-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosanate(2-)-N(27),N(28),N(29),N(30)nickel(II)
• CAS: 261787-32-0
• 化学式: C₉₈H₁₅₆N₁₀NiO₆
• 分子量: 1629.07
• InChiKey: GQKGKQBHGDWWNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  3,5-二氨基-1,2,4-三氮唑 、 nickel(II) acetate tetrahydrate 、 1,3-二亚氨基-5,6-双(辛氧基)异吲哚啉 以 乙二醇乙醚 为溶剂， 以20%的产率得到2,3,9,10,16,17-hexakis(dodecyloxy)-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosanate(2-)-N(27),N(28),N(29),N(30)nickel(II)
  参考文献：
  名称：

  Noncentrosymmetric Triazolephthalocyanines as Second-Order Nonlinear Optical Materials

  摘要：

  Three substituted triazolephthalocyanines, i.e., intrinsically noncentrosymmetric and planar phthalocyanine derivatives, have been synthesized and characterized. They present significant (similar to 10(-28) esu) quadratic hyperpolarizabilities, beta(HRS) and beta(EFISH), respectively measured at lambda = 1.34 mu m and II = 1.907 mu m. Moreover, the ratio beta(EFISH)(2)(1.907 mu m)/[beta(HRS)(2)(1.34 mu m)] markedly decreases when increasing the donor strength of the substituents at the isoindole rings (opposite to the triazole moiety), This has been attributed to the corresponding increase in the ratio mu(01)(x)/mu(01)(z) between the x (perpendicular to the molecular axis) and z (parallel to the molecular axis) in-plane components of the Q-band transition moment. This result suggests that the dipolar versus octupolar contribution to beta could be varied and controlled by suitable selection of the donor/acceptor strength of the substituents.

  DOI：

  10.1021/jp992945c