(η(5)-C5Me5)Ru(η(3)-C3H5)(CH2Cl)Cl | 161930-56-9

• 分子结构分类: 有机化合物
• 英文名称: (η(5)-C5Me5)Ru(η(3)-C3H5)(CH2Cl)Cl
• 英文别名: chloromethane;chlororuthenium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;prop-1-ene
• CAS: 161930-56-9
• 化学式: C₁₄H₂₂Cl₂Ru
• 分子量: 362.305
• InChiKey: MWTKOUDZCXEFNP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.66
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (η(5)-C5Me5)Ru(η(3)-C3H5)(CH2Cl)Cl 以 氘代苯 为溶剂， 生成 [Cp*RuCl₂(η³-allyl)]
  参考文献：
  名称：

  Formation and reactivity of the chloromethyl π-allyl complex (η5-C5Me5)Ru(η3-C3H5)(CH2Cl)Cl

  摘要：

  Treatment of (eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)Cl-2 in CH2Cl2 with ethereal diazomethane in the presence of copper powder produces (eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)(CH2Cl)Cl in moderate yield with no detectable formation of the bis(chloromethyl) derivative. Deuterium labeling with CD2N2 shows no methylene scrambling into the allyl ligand. Evidence from NMR spectroscopy supports an endo allyl conformation in the chloromethyl complex. Mass spectroscopy experiments indicate that the d(4) (Ru-IV) metal center is relatively ineffective in stabilizing the [(eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)(= CH2)Cl](+) fragment. The new chloromethyl complex reacts under photochemical conditions to give polymethylene with the regeneration of the starting dichloride. No intramolecular transfer of methylene to the allyl or (eta(5)-C(5)Me(5)) ligands is observed.

  DOI：

  10.1016/0022-328x(94)05073-k
• 作为产物：
  描述：

  重氮甲烷 、 [Cp*RuCl₂(η³-allyl)] 在 Cu 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 以52%的产率得到(η(5)-C5Me5)Ru(η(3)-C3H5)(CH2Cl)Cl
  参考文献：
  名称：

  Formation and reactivity of the chloromethyl π-allyl complex (η5-C5Me5)Ru(η3-C3H5)(CH2Cl)Cl

  摘要：

  Treatment of (eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)Cl-2 in CH2Cl2 with ethereal diazomethane in the presence of copper powder produces (eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)(CH2Cl)Cl in moderate yield with no detectable formation of the bis(chloromethyl) derivative. Deuterium labeling with CD2N2 shows no methylene scrambling into the allyl ligand. Evidence from NMR spectroscopy supports an endo allyl conformation in the chloromethyl complex. Mass spectroscopy experiments indicate that the d(4) (Ru-IV) metal center is relatively ineffective in stabilizing the [(eta(5)-C(5)Me(5))Ru(eta(3)-C3H5)(= CH2)Cl](+) fragment. The new chloromethyl complex reacts under photochemical conditions to give polymethylene with the regeneration of the starting dichloride. No intramolecular transfer of methylene to the allyl or (eta(5)-C(5)Me(5)) ligands is observed.

  DOI：

  10.1016/0022-328x(94)05073-k