trans-[(η5-C5Me5)Co(μ-NH-p-tolyl)]2 | 1268615-18-4

• 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: trans-[(η5-C5Me5)Co(μ-NH-p-tolyl)]2
• 英文别名: cobalt(2+);(4-methylphenyl)azanide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
• CAS: 1268615-18-4
• 化学式: C₃₄H₄₆Co₂N₂
• 分子量: 600.739
• InChiKey: SJJYIAHIWSZPJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.25
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  碘 、 trans-[(η5-C5Me5)Co(μ-NH-p-tolyl)]2 以 甲苯 为溶剂， 生成 [((η5-C5Me5)Co)2(μ-I)(μ-NH-p-tolyl)2]I
  参考文献：
  名称：

  Dinuclear Cp*Co Amido and Alkoxo Complexes: Synthesis, Structures, and Reactivity

  摘要：

  New amido- and alkoxo-bridged dinuclear cobalt complexes [Cp*Co(mu-X)](2) (X = NHTol (2), NHBoc (3), OBn (4); Cp* = eta(5)-C(5)Me(5); Tol = p-tolyl; Boc = t-BuOCO; Bn = CH(2)Ph) have been prepared by the reaction of [Cp*Co(mu-Cl)](2) (1) with LiX and characterized by X-ray analysis. The amido complexes 2 and 3 are diamagnetic and feature a folded Co(2)N(2) butterfly structure with a Co-Co single bond. In contrast, the alkoxo complex 4 is paramagnetic and contains a planar Co(2)O(2) core with a long Co center dot center dot center dot Co separation. Dynamic stereochemical processes in 2 and 3 were investigated by NMR spectroscopy, and cis-trans isomerization in 2 and Co(2)N(2) ring inversion in 2 and 3 were identified. Complexes 2 and 4 reacted with carbon monoxide to give N,N'-di-p-tolylurea and dibenzyl carbonate, respectively, along with [Cp*Co(CO)(2)] and [Cp*Co(mu-CO)](2). Oxidation of 2 with iodine and ferrocenium triflate afforded the Co(III) complexes [(Cp*Co)(2)(mu-I)(mu-NHTol)(2)]I (5) and [(Cp*Co)(2)-(mu-OH(2))(mu-NHTol)(2)][OTf](2) (6), respectively, the latter being characterized by X-ray analysis.

  DOI：

  10.1021/om101065z
• 作为产物：
  描述：

  [(η5-C5Me5)Co(μ-OBn)]2 、 乙烷,三氯氟- 以 甲苯 为溶剂， 以42%的产率得到trans-[(η5-C5Me5)Co(μ-NH-p-tolyl)]2
  参考文献：
  名称：

  Dinuclear Cp*Co Amido and Alkoxo Complexes: Synthesis, Structures, and Reactivity

  摘要：

  New amido- and alkoxo-bridged dinuclear cobalt complexes [Cp*Co(mu-X)](2) (X = NHTol (2), NHBoc (3), OBn (4); Cp* = eta(5)-C(5)Me(5); Tol = p-tolyl; Boc = t-BuOCO; Bn = CH(2)Ph) have been prepared by the reaction of [Cp*Co(mu-Cl)](2) (1) with LiX and characterized by X-ray analysis. The amido complexes 2 and 3 are diamagnetic and feature a folded Co(2)N(2) butterfly structure with a Co-Co single bond. In contrast, the alkoxo complex 4 is paramagnetic and contains a planar Co(2)O(2) core with a long Co center dot center dot center dot Co separation. Dynamic stereochemical processes in 2 and 3 were investigated by NMR spectroscopy, and cis-trans isomerization in 2 and Co(2)N(2) ring inversion in 2 and 3 were identified. Complexes 2 and 4 reacted with carbon monoxide to give N,N'-di-p-tolylurea and dibenzyl carbonate, respectively, along with [Cp*Co(CO)(2)] and [Cp*Co(mu-CO)](2). Oxidation of 2 with iodine and ferrocenium triflate afforded the Co(III) complexes [(Cp*Co)(2)(mu-I)(mu-NHTol)(2)]I (5) and [(Cp*Co)(2)-(mu-OH(2))(mu-NHTol)(2)][OTf](2) (6), respectively, the latter being characterized by X-ray analysis.

  DOI：

  10.1021/om101065z