(η(5)-C5H5)Co(κ(2)-C,C-C(NC6H11)N(Ph)C(NC6H11))(PMe3) | 207405-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (η(5)-C5H5)Co(κ(2)-C,C-C(NC6H11)N(Ph)C(NC6H11))(PMe3)
• 英文别名: N,N-bis(cyclohexyliminomethyl)aniline;cobalt(3+);cyclopenta-1,3-diene;trimethylphosphane
• CAS: 207405-90-1
• 化学式: C₂₈H₄₁CoN₃P
• 分子量: 509.621
• InChiKey: FSRWYSLQZDNDDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.73
• 重原子数：
  33
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  28
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (η(5)-C5H5)Co(κ(2)-C,C-C(NC6H11)N(Ph)C(NC6H11))(PMe3) 以 氘代苯 为溶剂， 生成 (η(5)-C5H5)Co(κ(2)-C,C-C(NC6H11)N(C6H11)C(NC6H11))(PMe3)
  参考文献：
  名称：

  Carbodiimide metal complexes and four-membered metallacycles from isocyanide metal precursors and aryl azides

  摘要：

  The reaction of C5H5Co(CNR)(PMe3) (R = CH2Ph, C6H11) with aryl azides ArN3 leads to a mixture of products with the carbodiimide complexes C5H5Co(kappa(2)-C, N-RN=C=NAr)(PMe3) (3, 4) and the four-membered metallacycles C5H5Co[kappa(2)-C,C- C(NR)N(Ar>C(NR)](PMe3) (5, 6) being the dominating species. For R = C6H11 and Ar = C6H4, an equilibrium between 6 and the isomer C5H5Co[kappa(2)-C,C-C(NAr)N(R)C(NR)](PMe3) (7) has been confirmed by NMR spectroscopy. Treatment of C5H5Rh(CNMe)(PMe3) with ArN, affords exclusively the carbodiimide complexes C5H5Rh(kappa(2)-C,N-MeN=C=NAr)(PMe3) (9, 10) in good yields. Methylation of 9 and 10 with CF3SO3Me, in the presence of NH4PF6, gives the cyclic carbene-type derivatives 11 and 12, of which the first has been characterized by X-ray crystal structure analysis. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00520-2
• 作为产物：
  描述：

  、 叠氮苯 以 乙醚 为溶剂， 以3%的产率得到(η(5)-C5H5)Co(κ(2)-C,C-C(NC6H11)N(Ph)C(NC6H11))(PMe3)
  参考文献：
  名称：

  Carbodiimide metal complexes and four-membered metallacycles from isocyanide metal precursors and aryl azides

  摘要：

  The reaction of C5H5Co(CNR)(PMe3) (R = CH2Ph, C6H11) with aryl azides ArN3 leads to a mixture of products with the carbodiimide complexes C5H5Co(kappa(2)-C, N-RN=C=NAr)(PMe3) (3, 4) and the four-membered metallacycles C5H5Co[kappa(2)-C,C- C(NR)N(Ar>C(NR)](PMe3) (5, 6) being the dominating species. For R = C6H11 and Ar = C6H4, an equilibrium between 6 and the isomer C5H5Co[kappa(2)-C,C-C(NAr)N(R)C(NR)](PMe3) (7) has been confirmed by NMR spectroscopy. Treatment of C5H5Rh(CNMe)(PMe3) with ArN, affords exclusively the carbodiimide complexes C5H5Rh(kappa(2)-C,N-MeN=C=NAr)(PMe3) (9, 10) in good yields. Methylation of 9 and 10 with CF3SO3Me, in the presence of NH4PF6, gives the cyclic carbene-type derivatives 11 and 12, of which the first has been characterized by X-ray crystal structure analysis. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00520-2