[(tris(3,5-dimethyl-1-pyrazolyl)methane)2Tl]PF6 | 174096-27-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [(tris(3,5-dimethyl-1-pyrazolyl)methane)2Tl]PF6
• 英文别名: 1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;thallium(1+);hexafluorophosphate
• CAS: 174096-27-6
• 化学式: C₃₂H₄₄N₁₂Tl*F₆P
• 分子量: 946.129
• InChiKey: LFMBBYITOWQQFE-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：

  thallium(I) hexafluorophosphate 、 三(3,5-二甲基-1-吡唑基)甲烷 以 四氢呋喃 为溶剂， 以66%的产率得到[(tris(3,5-dimethyl-1-pyrazolyl)methane)2Tl]PF6
  参考文献：
  名称：

  A Six-Coordinate Tris(3,5-dimethyl-1-pyrazolyl)methane−Thallium(I) Complex with a Stereochemically Inactive Lone Pair:  Syntheses and Solid State Structures of {[HC(3,5-Me₂pz)₃]₂Tl}PF₆ and {[HC(3,5-Me₂pz)₃]Tl}PF₆ (pz = Pyrazolyl)

  摘要：

  The addition of the tris(pyrazolyl)methane ligand HC(3,5-Me(2)pz)(3) (pz = pyrazolyl ring) to a THF solution of TlPF6 results in the immediate precipitation of {[HC(3,5-Me(2)pz)(3)]Tl-2}PF6. The structure has been determined crystallographically. The arrangement of the nitrogen donor atoms about the thallium is best described as a trigonally distorted octahedron. The thallium atom sits on a crystallographic center of inversion; thus the planes formed by the three nitrogen donor atoms of each ligand are parallel. The Tl-N bond distances range from 2.891(5) to 2.929(5) Angstrom (average = 2.92) Angstrom. The lone pair on thallium is clearly stereochemically inactive and does not appear to influence the structure. The pyrazolyl rings are planar, but are tilted with respect to the thallium atom so as to open up the N ... N intraligand bite distances. The thallium(I) complex with a ligand to metal ratio of 1/1, {[HC(3,5-Me(2)pz)(3)]Tl}PF6, is prepared in acetone by the reaction of equimolar amounts of HC(3,5-Me(2)pz)(3) and TlPF6. The structure of the cation is a trigonal pyramid, with Tl-N bond distances that range from 2.64(1) to 2.70(1) Angstrom (average = 2.67) Angstrom. Pyrazolyl ring tilting is also observed in this complex, but the degree of tilting is smaller. Crystal data for {[HC(3,5-Me(2)pz)(3)]Tl-2}PF6: monoclinic, P2(1)/c, a = 9.210(6) Angstrom, b = 13.36(1) Angstrom, c = 16.067(8) A, beta = 92.48(5)degrees, V = 1975(2) Angstrom(3), Z = 2, R = 0.029. For {[HC(3,5-Me(2)pz)(3)]Tl}PF6: monoclinic, P2(1)/n, a = 10.685(2) Angstrom, b = 16.200(5)Angstrom, c = 13.028(3) Angstrom, beta = 94.02(2)degrees, V = 2249.6(8) Angstrom(3), Z = 4, R = 0.042.

  DOI：

  10.1021/ic951167+