benzoato-meso-tetra(4-methoxyphenylporphyrinato)thallium(III)-chloroform (1/1) | 188638-78-0

• 英文名称: benzoato-meso-tetra(4-methoxyphenylporphyrinato)thallium(III)-chloroform (1/1)
• CAS: 188638-78-0
• 化学式: CHCl₃*C₅₅H₄₁N₄O₆Tl
• 分子量: 1177.71
• InChiKey: YSMVVLYQSYNFPG-KDTBAHQYSA-M

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：

  sodium benzoate 、 chloro{5,10,15,20-tetra(4-methoxyphenyl)porphyrinato}thallium(III) 以 甲醇 、 氯仿 为溶剂， 以87.9%的产率得到benzoato-meso-tetra(4-methoxyphenylporphyrinato)thallium(III)-chloroform (1/1)
  参考文献：
  名称：

  Intramolecular benzoate exchange in benzoato meso-tetra (4-methoxyphenylporphyrinato) thallium(III), Tl(tmpp) (C6H5CO2)

  摘要：

  The new compound benzoato meso-tetra(4-methoxyphenylporphyrinato)thallium(III), Tl(tmpp)(C6H5CO2), has been synthesized and its molecular structure determined by X-ray analysis. The coordination sphere of the Tl3+ ion is an approximate square-based pyramid in which the apical site is occupied by an asymmetric-bidentate C6H5CO2- group. The average Tl-N bond distance is 2.24(1) Angstrom and the Tl atom is displaced 0.811 Angstrom from the porphyrin plane. The Tl(1)-O(5) and Tl(1)-O(6) distances are 2.57(2) and 2.27(2) Angstrom, respectively. Variable temperature C-13 NMR measurements show that the benzoato group of Tl(tmpp)(C6H5CO2) in CD2Cl2 solvent undergoes intramolecular exchange. In the slow exchange region, the carbonyl and C-1 '' carbons of the benzoato group are separately located at 167.8 ppm [with (2)J(Tl-C-13) coupling constant 212 Hz] and 128.3 ppm [with (3)J(Tl-C-13) coupling constant 282 Hz] for Tl(tmpp)(C6H5CO2) in CD2Cl2 at -90 degrees C. In the fast exchange region, the C*OO and C-1 '' carbons of the C6H5CO2- ligand in CD2Cl2 at 21 degrees C are singlets at 168.4 and 130.3 ppm, respectively. The comparison of the ring current effect (Delta delta) for the benzoate ligand of Tl(tmpp)(C6H5CO2) and benzoato meso-tetra(4-methoxyphenylporphyrinto)tin(IV), Sn(tmpp)(C6H5CO2)(2), is also reported. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0277-5387(96)00479-2