| 1240098-23-0

• CAS: 1240098-23-0
• 化学式: C₂₄H₂₀B*C₂₆H₄₂O₂Sc
• 分子量: 750.808
• InChiKey: MXSITQBKTNMPCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 [(η5-C5Me4H)2Sc][(μ-Ph)BPh3] 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C₅Me₄H)₂Sc]₂(μ-η²:η²-N₂)

  摘要：

  Investigation of the bis(tetramethylcyclopentadienyl) metallocene chemistry of scandium has revealed that the method involving reduction of trivalent salts with alkali metals used with lanthanides can also be applied to scandium to make a dinitrogen complex of the first member of the transition metal series. ScCl3 reacts with 2 equiv of KC5Me4H to form (C5Me4H)(2)ScCl(THF), 1, which reacts with alklylmagnesium chloride to make (C8Me4H)(2)Sc(eta(3)-C3H5), 2. Complex 2 reacts with [HNEt3][BPh4] to yield [(C5Me4H)(2)Sc]-[(mu-Ph)BPh3], 3, which has just one primary Sc-C(phenyl) contact connecting the tetraphenylborate anion and the metallocene cation. Treatment of 3 with KC8 in THF under N-2 generates [(C5Me4H)(2)Sc](2)(mu-eta(2):eta(2)-N-2), which has a coplanar arrangement of scandium and nitrogen atoms within a square planar array of tetramethylcyclopentadienyl rings. Density functional calculations explain the bonding that results in the 1.239(3) angstrom N-N bond distance in the (N=N)(2-) moiety.

  DOI：

  10.1021/ja102681w