[Tl(F₁₂-Tp^4Bo,3Ph)] | 1360075-80-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Tl(F₁₂-Tp^4Bo,3Ph)]
• 英文别名: TlHB(3-phenyl-4,5,6,7-tetrafluoroindazol-1-yl)3；Thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide
• CAS: 1360075-80-4
• 化学式: C₃₉H₁₆BF₁₂N₆Tl
• 分子量: 1011.77
• InChiKey: MSXUCNIHFCIQEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.69
• 重原子数：
  59
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.5
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  [Tl(F₁₂-Tp^4Bo,3Ph)] 以 甲苯 为溶剂， 反应 120.0h， 生成
  参考文献：
  名称：

  钙和镁的高氟三（吲唑基）硼酸酯烃基配合物：合成与结构研究

  摘要：

  Heteroleptic phenylacetylide complexes [{F(12)Tp(4Bo,3Ph)}Ae(C CPh)](x) of calcium (Ae = Ca, x = 2; 2) and magnesium (Ae = Mg, x = 1; 4) containing the highly fluorinated 3-phenyl hydrotris(indazolyl)borate {F(12)Tp(4Bo,3Ph)}- ligand have been synthesized by acid-base reactions between the corresponding silylamido derivatives [{F(12)Tp(4Bo,3Ph)}Ae{N(SiRMe2)(2)}] (R = Me, Ae = Ca (1); R = H, Ae = Mg (3)) and PhC CH. Compounds 2 and 4 have been characterized by NMR spectroscopy and X-ray diffraction analysis. 2 crystallizes as a dinuclear complex, showing two nonsymmetrical "side-on" (pi-type) interactions between the acetylide units and the Ca centers, whereas 4 crystallizes as a mononuclear complex, displaying a four-coordinate magnesium. The molecular structure of the complex [{F(12)Tp(4Bo,3Ph)}mg- {N(SiRMe2)(2)}] (3), obtained by the salt metathesis reaction between [Mg{N(SiMe2H)(2)}(2)] and [F(12)Tp(4Bo,3Ph)}], is also reported. 3 is also four-coordinate and exhibits a Mg...beta-Si-H agostic distortion. The synthesis and in situ characterization of the heteroleptic alkyl complex [{F(12)Tp(4Bo,3Ph)}Ca{CH(SiMe3)(2)}(THF)] (5) is also reported, although attempts to isolate this compound failed due to its extreme sensitivity to temperature.

  DOI：

  10.1021/acs.organomet.6b00783
• 作为产物：
  描述：

  thallium(I) borohydride 、 3-phenyl-4,5,6,7-tetrafluoro-1H-indazole 以 melt 为溶剂， 以82%的产率得到[Tl(F₁₂-Tp^4Bo,3Ph)]
  参考文献：
  名称：

  高度氟化的芳基取代的三（吲唑基）硼酸T配合物：B–N键上的不同区域化学

  摘要：

  报告了高度氟化的芳基-4,5,6,7-四氟吲唑及其相应的corresponding氢化三（吲唑基）硼酸酯络合物的合成和表征（主要通过19 F NMR和X射线衍射）[芳基=苯基，五氟苯基，3 ，5-二甲基苯基，3，5-双（三氟甲基）苯基]。得益于N·H···N氢键，吲唑结晶为二聚体，根据芳基的性质，其堆积方式不同。铊氢三（吲唑基）硼酸盐络合物铊[FN-TP 4Bo，3aryl ]从芳基-4,5,6,7- tetrafluoroindazoles [芳基=苯基，3,5-二甲基苯基，3,5-双反应得到（ [三氟甲基）苯基]与硼氢化th一起采用整体C 3 v吲哚基通过N-1氮以常规方式与硼键合。当全氟化五苯基-4,5,6,7-四氟吲唑与硼氢化th反应时，具有一个C s对称的单一区域异构体，其一个吲唑基环通过其N-2氮与硼结合，TlHB（3-五氟苯基-4,5首次获得1,6,7-四氟吲唑-1-基）2（3-五氟苯基-4

  DOI：

  10.1021/ic202125c

文献信息

• Highly Fluorinated Tris(indazolyl)borate Silylamido Complexes of the Heavier Alkaline Earth Metals: Synthesis, Characterization, and Efficient Catalytic Intramolecular Hydroamination
  作者：Nuria Romero、Sorin-Claudiu Roşca、Yann Sarazin、Jean-François Carpentier、Laure Vendier、Sonia Mallet-Ladeira、Chiara Dinoi、Michel Etienne

  DOI：10.1002/chem.201405454

  日期：2015.3.2

  Heteroleptic silylamido complexes of the heavier alkaline earth elements calcium and strontium containing the highly fluorinated 3‐phenyl hydrotris(indazolyl)borate F12‐Tp4Bo, 3Ph}− ligand have been synthesized by using salt metathesis reactions. The homoleptic precursors [AeN(SiMe3)2}2] (Ae=Ca, Sr) were treated with [Tl(F12‐Tp4Bo, 3Ph)] in pentane to form the corresponding heteroleptic complexes

  通过盐复分解反应，合成了重碱土元素钙和锶的杂多硅烷基硅烷配合物，其中含有高度氟化的3-苯基氢三（吲哚基）硼酸酯F 12 -Tp 4Bo，3Ph } -配体。均配型母体[阂N（森达3）2 } 2 ]（AE =钙，锶）与[铊（F处理12 -TP 4Bo，3相）]在戊烷中以形成相应的杂配合物[（F 12 - Tp 4Bo，3Ph）AE N（SiMe 3）2 }]（AE = Ca（1）; Sr（3））。化合物1和3对分子间再分布是惰性的。1和3的分子结构是通过X射线衍射确定的。化合物3所呈现出的Sr ⋅⋅⋅ MESI agostic失真。均配型自由THF-化合物的[Ca N（森达的合成2 2H）2 } 2 ]（4由内[Ca N（森达之间交换反应）3）2 } 2 ]和HN（森达2 2H）2是也有报道。该前体构成了随后制备无THF配合物[（F 12-Tp 4Bo，3Ph）Ca N（SiMe
• Cyclopropylmagnesium Scorpionates: A Missing Member of the Series with Both Staggered and Eclipsed Rotamers in the Crystal
  作者：Quentin Dufrois、Sonia Mallet‐Ladeira、Chiara Dinoi、Michel Etienne

  DOI：10.1002/ejic.201800073

  日期：2018.6.7

  X‐ray diffraction study, which reveals the presence of both staggered and eclipsed rotamers around the Mg–C bond of 1 in the unit cell. There is no evidence for any agostic interaction. Complex 1 does not undergo the Schlenk equilibrium. The complex [(F12‐Tp4Bo,3Ph)Mg(c‐C3H5)] (2) containing a hydrotris(tetrafluoro‐3‐phenylindazolyl)borate scorpionate ligand, is obtained in 20 % yield. Complex 2 proved

  氢化三（3,5-二甲基吡唑基）硼酸钾盐KTp Me2与[Mg（c -C 3 H 5）2（二恶烷）x ]的反应得到[Tp Me2 Mg（c- C 3 H 5）] [ 1），产率为70％。全面表征包括X射线衍射研究，该研究揭示了晶胞中Mg-C键1周围存在交错的和偏光的旋转异构体。没有证据表明有任何痛苦的互动。络合物1不经历Schlenk平衡。复数[[F 12 -Tp 4Bo，3Ph）Mg（c- C 3 H 5）]（2）以20％的产率获得，其中含有氢三（四氟-3-苯基吲唑基）硼酸的蝎状配体。事实证明，络合物2比1的不稳定得多，2的溶液很容易得到[Mg（F 12 -Tp 4Bo，3Ph）2 ]（3）。这项研究强调了调整蝎形配体的空间和电子性质对于稳定杂镁烷基镁复合物的重要性。