Zn(5,9,14,18,23,27,32,36-octabutoxynaphthalocyanine(2-)) | 189203-78-9

• 物质功能分类: 化学试剂 - 有机试剂 - 肼
• 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: Zn(5,9,14,18,23,27,32,36-octabutoxynaphthalocyanine(2-))
• CAS: 189203-78-9
• 化学式: C₈₀H₈₈N₈O₈Zn
• 分子量: 1355.02
• InChiKey: UJETUEGVTZSTHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  zinc(II) acetate dihydrate 、 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘甲醛花菁 在 1,8-diazabicyclo[5.4.0]undec-7-ene 作用下， 以 正丁醇 为溶剂， 以66%的产率得到Zn(5,9,14,18,23,27,32,36-octabutoxynaphthalocyanine(2-))
  参考文献：
  名称：

  Photophysical Behavior of Open-Shell First-Row Transition-Metal Octabutoxynaphthalocyanines: CoNc(OBu)₈ and CuNc(OBu)₈ as Case Studies

  摘要：

  Ultrafast photodynamics and density functional theory/time-dependent density functional theory (DFT/TDDFT) results for complexes of Co and Cu with 5,9,14,18,23,27,32,36-octabutoxynaphthalocyanine [CoNc(OBu)(8) and CuNc(OBu)(8)] are reported. As a basis for this work, details concerning the syntheses of these complexes and the corresponding Zn complex (used as a reference) are given. Transient absorption spectrometry with femtosecond time resolution combined with a detailed DFT/TDDFT analysis has been employed to construct a complete picture of the excited-state dynamics after Q-band excitation of the Co and Cu complexes and to gain an understanding of the relationship between the nature of the metal center and the excited-state lifetime. The Co complex was shown to return to its ground state via two competing channels: a T-2(1)(pi, pi*) state that decayed with a lifetime of 1 ps and a low-lying (2)(d, d) state that repopulated the ground-state surface with a lifetime of 15 ps. CuNc (OBu)(8) showed ground-state repopulation from the T-2(1)(pi, pi*) state via a lower-lying ligand-to-metal charge-transfer (LMCT) state that was completed within a few nanoseconds. The photophysical behavior of the cobalt and copper complexes was compared to that previously reported for the nickel analog in an effort to highlight the effect of the central metal on the nature and rates of the deactivation pathways. The results described in this work provide basic knowledge that is relevant to the use of these compounds as photothermal sensitizers in cancer therapy.

  DOI：

  10.1021/ic7023204