chloro{5,10,15,20-tetra(4-methoxyphenyl)porphyrinato}thallium(III) | 154626-38-7

• 英文名称: chloro{5,10,15,20-tetra(4-methoxyphenyl)porphyrinato}thallium(III)
• 英文别名: chloro-meso-tetra(4-methoxyphenylporphyrinato)thallium(III)
• CAS: 154626-38-7
• 化学式: C₄₈H₃₆ClN₄O₄Tl
• 分子量: 972.674
• InChiKey: SSZMHMLKZHUSDQ-HTMHXADGSA-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

• 作为反应物：
  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
• 作为产物：
  描述：

  5,10,15,20-meso-tetra(p-methoxyphenyl) porphyrin 在 sodium acetate 作用下， 以 氯仿 、 溶剂黄146 为溶剂， 生成 chloro{5,10,15,20-tetra(4-methoxyphenyl)porphyrinato}thallium(III)
  参考文献：
  名称：

  Sheu, Yeong-Horng; Hong, Tay-Ning; Lin, Chu-Chieh, Polyhedron, 1997, vol. 16, # 4, p. 681 - 688

  摘要：

  DOI：

文献信息

• Synthesis and characterization of halogeno- and pseudo-halogeno-thallium(III) porphyrin complexes. Variation of the co-ordination geometry as a function of the axial ligand
  作者：Mathias O. Senge、Karin Ruhlandt-Senge、Kevin J. Regli、Kevin M. Smith

  DOI：10.1039/dt9930003519

  日期：——

  compounds were investigated in detail by X-ray crystallography to obtain information on the influence of the axial ligand on the macrocycle core conformation in main-group metalloporphyrins and to establish the molecular stereochemistry of thallium(III) porphyrins with cyano, acetato, thiocyanato, bromo, iodo and azido groups as axial ligands.

  几个铊（III）卟啉络合物[铊（POR）X]与轴向配体×=梅科2，CF 3 CO 2，氯，溴，L，CN，SCN或N 3，已经获得通过从配位体交换反应相应的三氟acet（III）。所有化合物均通过1 H NMR，UV / VIS光谱和元素分析进行表征。通过X射线晶体学对14种化合物进行了详细研究，以获取有关轴向配体对主族金属卟啉中大环核构象的影响的信息，并建立th的分子立体化学（III））带有氰基，乙酰基，硫氰酸根基，溴基，碘基和叠氮基作为轴向配体的卟啉。