K{κ³-H,o-F,o-F-hydridotris(perfluorophenyl)borato}(TMEDA)₂ | 1426156-55-9

• 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: K{κ³-H,o-F,o-F-hydridotris(perfluorophenyl)borato}(TMEDA)₂
• 英文别名: K{HB(C₆F₅)₃}TMEDA₂；potassium;N,N,N',N'-tetramethylethane-1,2-diamine;tris(2,3,4,5,6-pentafluorophenyl)boranuide
• CAS: 1426156-55-9
• 化学式: C₃₀H₃₃BF₁₅KN₄
• 分子量: 784.504
• InChiKey: NMZLUQSSVFUDIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.24
• 重原子数：
  51
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  13
• 氢给体数：
  0
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  四甲基乙二胺 、 以 苯 为溶剂， 反应 0.17h， 以98.1%的产率得到K{κ³-H,o-F,o-F-hydridotris(perfluorophenyl)borato}(TMEDA)₂
  参考文献：
  名称：

  Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds

  摘要：

  A series of organometallic compounds containing the tris(dimethylsilyl)methyl ligand are described. The potassium carbanions KC(SiHMe2)(3) and {KC(SiHMe2)(3)-TMEDA}(2) are synthesized by deprotonation of the hydrocarbon HC(SiHMe2)(3) with potassium benzyl. {KC(SiHMe2)(3)-TMEDA}(2) crystallizes as a dimer with two types of three-center-two-electron K-H-Si interactions: side-on coordination of SiH (angle K-H-Si = 102(2)degrees) and more obtuse K-H-Si structures (angle K-H-Si approximate to 150 degrees). The divalent calcium and ytterbium compounds M{C(SiHMe2)(3)}(2)L (M = Ca, Yb; L = 2THF, TMEDA) are prepared from MI2 and 2 equiv of KC(SiHMe2)(3). Low (1)J(SiH) coupling constants in the NMR spectra, low-energy nu(SiH) bands in the IR spectra, and short M-Si distances and small M-C-Si angles in the crystal structures suggest beta-agostic interactions on each C(SiHMe2)(3) ligand. The IR assignments of M{C(SiHMe2)(3)}(2)L (L = 2THF, TMEDA) are supported by DFT calculations. The compounds M{C(SiHMe2)(3)}(2)L react with 1 or 2 equiv of B(C6F5)(3) to give the 1,3-disilacyclobutane {Me2SiC(SiHMe2)(2)}(2) and MC(SiHMe2)(3)HB(C6F5)(3)L or M{HB(C6F5)(3)}(2)L, respectively. In addition, M{C(SiHMe2)(3)}(2)L compounds react with BPh3 to give beta-H abstracted products. The compounds M{C(SiHMe2)(3)}(2)THF2 react with SiMe3I to yield Me3SiH and disilacyclobutane as the products of beta-H abstraction, while M{C(SiHMe2)(3)}(2)TMEDA and Me3SiI form a mixture of Me3SiH and the alkylation product Me3SiC(SiHMe2)(3) in a 1:3 ratio.

  DOI：

  10.1021/om3010299