[(3Z)-3-(1-tert-butyliminopropan-2-ylidene)-2-methylcyclopropen-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide;cyclopenta-1,3-diene;hafnium(4+);2-isocyano-2-methylpropane | 229159-00-6

• 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: [(3Z)-3-(1-tert-butyliminopropan-2-ylidene)-2-methylcyclopropen-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide;cyclopenta-1,3-diene;hafnium(4+);2-isocyano-2-methylpropane
• CAS: 229159-00-6
• 化学式: C₄₄H₃₄BF₁₅HfN₂
• 分子量: 1065.04
• InChiKey: JQJKJDPAPKBGRO-NOJKJMGTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.69
• 重原子数：
  63
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  16.7
• 氢给体数：
  0
• 氢受体数：
  21

反应信息

• 作为产物：
  描述：

  [bis(η(5)-cyclopentadienyl)hafnium(IV)]-hex-2-ene-4-yne-2-yl-3-[tris(pentafluorophenyl)]borate 、 异氰酸叔丁酯 以 甲苯 为溶剂， 以87%的产率得到[(3Z)-3-(1-tert-butyliminopropan-2-ylidene)-2-methylcyclopropen-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide;cyclopenta-1,3-diene;hafnium(4+);2-isocyano-2-methylpropane
  参考文献：
  名称：

  Coupling of σ-acetylide ligands at Group 4 metallocene complexes to yield methylenecyclopropene-type frameworks

  摘要：

  Treatment of a variety of bis(alkynyl)metallocenes Cp2M(-C=C-R)(2) (M = Ti, Zr, Hf; R = CH3, n-C3H7, n-C4H10, cyclo-C6H11) with tris(pentatluorophenyl)borane yields the metallocene(mu-RC4R)borate betaines 3. These seem to be in an endothermic equilibrium with their methylenecyclopropene derived isomers-by means of an intramolecular alkyne insertion reaction-which are very effectively trapped by the reaction with tert-butylisocyanide to yield the complexes 6 that exhibit a methylenecyclopropane derived sigma-ligand framework. The zirconocene compounds 6a (R = CH3), 6c (R = n-C3H7), 6d (R = n-C4H9), and 6e (R = cyclo-C6H11) were characterized by X-ray crystal structure analyses. The hydrolysis of 6a, 6c and 6d gave the respective metal free systems 7 that exhibit a pronounced cyclopropenylium-borare-betaine character. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)01113-9