chloro-meso-tetra(4-pyridyl)porphyrinatothalium(III) | 171742-11-3

• 英文名称: chloro-meso-tetra(4-pyridyl)porphyrinatothalium(III)
• CAS: 171742-11-3
• 化学式: C₄₀H₂₄ClN₈Tl
• 分子量: 856.52
• InChiKey: KNKAQKTVCBVLEL-NGRCPIEASA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 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：

  5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine 、 thallium(III) acetate 以 甲醇 、 氯仿 为溶剂， 以82%的产率得到chloro-meso-tetra(4-pyridyl)porphyrinatothalium(III)
  参考文献：
  名称：

  Synthesis and molecular structure of chloro-meso-tetra(4-pyridyl) porphyrinatothallium(III), Tl(tpyp)(Cl)

  摘要：

  The new compound chloro-meso-tetra(4-pyridyl)porphyrinatothallium(III) Tl(tpyp) (Cl), has been synthesized and its molecular structure determined by X ray analysis. The thallium-chloride distances are 2.412(3) [for thallium(1)] and 2.387(7) Angstrom [for thallium(2)], respectively, with thallium(1) situated 0.8267 Angstrom above the porphyrin ring and thallium(2) located 0.8505 Angstrom below the ring. Cl-35 NMR spectroscopy provides a complementary method for the investigation of the chloro ligand. Combining the calculated value of tau(c) 82.6 ps, with the measured Cl-35 quadrupolar relaxation time, T-1Q = 3.19 mu s, the quadrupole coupling constant of Cl-35 is 31.0 MHz. This indicates that Cl is covalently coordinated to the thallium atom in Tl(tpyp)(Cl).

  DOI：

  10.1016/0277-5387(95)00238-n

文献信息

• Perhalogenated porphyrinic derivatives with indium and thallium: the X-ray structures of (β-Cl4TPP)Tl(Cl), (β-Cl4TPP)In(Cl) and (TpFTPP)Tl(Cl)
  作者：Catherina Raptopoulou、Dimitra Daphnomili、Athanassios Karamalides、Massimo Di Vaira、Aris Terzis、Athanassios G. Coutsolelos

  DOI：10.1016/j.poly.2004.04.010

  日期：2004.6

  The synthesis and spectroscopic characterization of new substituted porphyrinate complexes are reported. The investigated compounds are represented by the formula (Porph)M(Cl) where Porph are TpFPP, TPyP, beta-Cl4TPP, beta-Cl8TPP or beta-Cl4TPP, and M=In or Tl.UV-Vis and NMR spectroscopies of the title complexes confirm the proposed molecular formula and are described extracting all plausible information. The study is completed by three X-ray structures of (beta-Cl4TPP)Tl(Cl), (beta-Cl4TPP)In(Cl) and (TpFTPP)TI(Cl).Compounds (beta-Cl4TPP)Tl(Cl) and (beta-Cl4TPP)In(Cl) are isostructural and they were treated in a similar way. The chloride substituents on the porphyrin core were found to be disordered in both compounds and they were refined anisotropically with occupation factors free to vary. The porphyrin core is saddle distorted while there is no twist distortion as judged by the large values of the dihedral angles formed between the phenyl rings and the C20N4 mean plane. In compound (TpFTPP)ln(Cl), the dihedral angles between the pentafluorophenyl rings and C20N4 are very close to the ideal value of 90degrees. (C) 2004 Elsevier Ltd. All rights reserved.