disodium phthalocyanine

• 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: disodium phthalocyanine
• 英文别名: Na2Pc；Sodium;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• 化学式: C₃₂H₁₆N₈*2Na
• 分子量: 558.512
• InChiKey: RCQKGCXLJQURSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.13
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  disodium phthalocyanine 、 氯化钍 以 further solvent(s) 为溶剂， 以6.2%的产率得到bis(phthalocyaninato)thorium(IV)
  参考文献：
  名称：

  Radish; Moninot; Hu, Journal of the American Chemical Society, 1993, vol. 115, # 18, p. 8153 - 8166

  摘要：

  DOI：

文献信息

• Method of producing a metal phthalocyanine pigment
  申请人：Sato Tadahisa

  公开号：US20060116511A1

  公开（公告）日：2006-06-01

  A method of producing a metal phthalocyanine pigment, which contains the step of: allowing an alkali metal salt of phthalocyanine to react with a metal salt, in a solvent which is mainly composed of a sulfur-containing aprotic polar solvent.

  生产金属菲洛啉颜料的方法，包括以下步骤：允许菲洛啉的碱金属盐与金属盐在主要由含硫非质子极性溶剂组成的溶剂中发生反应。
• Method of producing fine particles of metal complex pigment and dispersion containing fine particles of metal complex pigment obtained by the method
  申请人：FUJIFILM CORPORATION

  公开号：US07578880B2

  公开（公告）日：2009-08-25

  A method of producing fine particles of metal complex pigment, containing the step of reacting a solution of an alkali metal salt of a ligand that constitutes the metal complex with a solution of salts of a metal that constitutes the metal complex, in the course of a laminar flow in a channel; and a method of producing fine particles of metal complex pigment, containing the step of bringing a solution of an alkali metal salt of a ligand that constitutes the metal complex and a solution of salts of a metal that constitutes the metal complex into contact with each other in a channel having an equivalent diameter of 1 mm or less to form a liquid flow.

  一种制备金属配合物颜料细粒子的方法，包括以下步骤：在通道内进行层流反应，将构成金属配合物的配体的碱金属盐的溶液与构成金属配合物的金属盐的溶液反应；以及一种制备金属配合物颜料细粒子的方法，包括以下步骤：将构成金属配合物的配体的碱金属盐的溶液和构成金属配合物的金属盐的溶液带入等效直径为1毫米或更小的通道中接触以形成液体流。
• Theoretical and experimental investigation on the electronic properties of the shuttlecock shaped and the double-decker structured metal phthalocyanines, MPc and M(Pc)2 (M = Sn and Pb)
  作者：Michinori Sumimoto、Teruyuki Honda、Yukio Kawashima、Kenji Hori、Hitoshi Fujimoto

  DOI：10.1039/c2dt30187c

  日期：——

  The molecular geometries, electronic structures, and excitation energies of tin and lead phthalocyanine compounds, SnPc, PbPc, Sn(Pc)2, and Pb(Pc)2, were investigated using the B3LYP method within a framework of density functional theory (DFT). The geometries of SnPc, PbPc, Sn(Pc)2, and Pb(Pc)2 were optimized under C4v, C4v, D4d, and D4d molecular symmetries, respectively. The excitation energies of these molecules were computed by the time-dependent DFT (TD-DFT) method. The calculated results for the excited states of three compounds other than the unknown Pb(Pc)2 corresponded well with the experimental results of electronic absorption spectroscopy. The non-planar C4v molecular structure of SnPc and PbPc influences especially on the orbital energy of the HOMO−1 through mixing of the s-type atomic orbital of the central metal atom to the π system of the Pc ring in an anti-bonding way; however, the HOMO and the LUMO have little effect of the deviation from the planar structure because they have no contribution from the atomic orbital of the central metal. This orbital mixing pushes up the orbital energy of the HOMO−1, and reduces the energy of the metal-to-ligand charge transfer band of SnPc and PbPc. The calculated results also reproduced well the excitation profile of Sn(Pc)2, which was quite different from that of SnPc. The strong interactions between the π-type orbitals of two Pc moieties altered the electronic structure resulting in the characteristic excitation profile of Sn(Pc)2. In addition, this caused a reduction of about 0.8 eV in the ionization potential as compared to usual MPcs including SnPc, which was consistent with the experimental results.

  在密度泛函理论（DFT）框架内，采用 B3LYP 方法研究了锡和铅酞菁化合物 SnPc、PbPc、Sn(Pc)2 和 Pb(Pc)2 的分子几何结构、电子结构和激发能。在 C4v、C4v、D4d 和 D4d 分子对称性下分别优化了 SnPc、PbPc、Sn(Pc)2 和 Pb(Pc)2 的几何结构。这些分子的激发态能量是通过时间相关 DFT（TD-DFT）方法计算得出的。除未知的 Pb(Pc)2 外，其他三种化合物激发态的计算结果与电子吸收光谱的实验结果非常吻合。SnPc 和 PbPc 的非平面 C4v 分子结构通过中心金属原子的 s 型原子轨道以反键方式与 Pc 环的π系混合，对 HOMO-1 的轨道能产生了特别的影响；然而，由于 HOMO 和 LUMO 没有中心金属原子轨道的贡献，它们对平面结构的偏离影响很小。这种轨道混合推高了 HOMO-1 的轨道能量，降低了 SnPc 和 PbPc 的金属-配体电荷转移带的能量。计算结果也很好地再现了 Sn(Pc)2 的激发曲线，该曲线与 SnPc 的激发曲线截然不同。两个 Pc 分子的 π 型轨道之间的强相互作用改变了电子结构，从而产生了 Sn(Pc)2 的特征激发曲线。 此外，与包括 SnPc 在内的普通 MPcs 相比，这导致电离电位降低了约 0.8 eV，这与实验结果一致。
• Kroenke, W. J.; Kenney, M. E., Zeitschrift fur Chemie, 1984, vol. 24, p. 449 - 450
  作者：Kroenke, W. J.、Kenney, M. E.

  DOI：——

  日期：——
• UHV deposition of titanium bis-phthalocyanine on the GaAs-β2- and on graphite surface: an STM-UHV study
  作者：Aldo Capobianchi、Anna Maria Paoletti、Giovanna Pennesi、Gentilina Rossi、Guido Scavia

  DOI：10.1016/s0039-6028(03)00604-6

  日期：2003.6

  An STM-UHV study of the deposition of titanium bis-phthalocyanine under high vacuum (UHV) conditions on two different substrates such as GaAs(I 0 0)-beta2-(2 x 4) and highly oriented pyrolytic graphite (HOPG) has been carried out. An STM spectroscopic analysis on the local density of states has been also performed. In the case of GaAs as substrate, the STM images show that the molecules align themselves preferentially along the dimer rows, typical of the (2 x 4) reconstruction, thus revealing the fundamental role of the interaction between the molecule and the reconstructed substrate in orienting the adsorbed molecules. In the case of HOPG, the images indicate the formation of irregular channels thus suggesting an auto-assembling of the molecules between themselves rather than a strong interaction with the substrate, as in the GaAs case. (C) 2003 Elsevier Science B.V. All rights reserved.