[Sc(phenyl)2(THF)4][BPh4] | 960378-47-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Sc(phenyl)2(THF)4][BPh4]
• 英文别名: benzene;oxolane;scandium(3+);tetraphenylboranuide
• CAS: 960378-47-6
• 化学式: C₂₄H₂₀B*C₂₈H₄₂O₄Sc
• 分子量: 806.829
• InChiKey: LKFMFDNFSYZMGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.22
• 重原子数：
  58
• 可旋转键数：
  4
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  [Sc(phenyl)3(THF)2] 、 triethylammonium tetraphenylborate 以 四氢呋喃 为溶剂， 以70%的产率得到[Sc(phenyl)2(THF)4][BPh4]
  参考文献：
  名称：

  Cationic Aryl Complexes of the Rare-Earth Metals

  摘要：

  Neutral rare-earth metal tri(aryl) complexes [Ln(C6H4-P-R)(3)(THF)(2)] (Ln = Lu, Sc; R = H, Me, Et), synthesized by reacting anhydrous metal trichloride with 3 equiv of the corresponding aryllithium, react with 1 or 2 equiv of [NR'H-3][BPh4] (R' = Et; R'(3) = PhMe2) to yield monocationic di(aryl) complexes [Ln(C6H4-p-R)(2)(THF)(4)](+)[BPh4](-) and dicationic mono(aryl) complexes [Ln(C6H4-P-R)(THF)5](2+) [BPh4](2)(-), respectively. Single-crystal X-ray diffraction studies of the mono- and dicationic compounds [SC(C6H5)(2)(THF)(4)](+)[BPh4](-) and [Lu(C6H5)(THF)(5)](2+) [BPh4](2)(-) show distorted octahedral coordination geometry around the metal center in the cation. Kinetic studies for the reaction of the dicationic complex [Lu(C6H4-P-Me)(THF)(5)](2+) [BPh4](2)(-) with pyridine suggest competition between C-H bond activation and insertion reactions.

  DOI：

  10.1021/om7007953