(tris(pyrazolyl)borate)Ru(CO)(N-pyrrolyl)(acetonitrile) | 868685-12-5

• 英文名称: (tris(pyrazolyl)borate)Ru(CO)(N-pyrrolyl)(acetonitrile)
• CAS: 868685-12-5
• 化学式: C₁₆H₁₇BN₈ORu
• 分子量: 449.245
• InChiKey: JNXAZMXNCRJTSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  (tris(pyrazolyl)borate)Ru(CO)(N-pyrrolyl)(acetonitrile) 以 氘代乙腈 为溶剂， 生成 (tris(pyrazolyl)borate)Ru(CO)(κ2-N,N-(H)N=C(Me)(NC4H3))
  参考文献：
  名称：

  Ruthenium(II)-Mediated Carbon−Carbon Bond Formation between Acetonitrile and Pyrrole:  Combined Experimental and Computational Study

  摘要：

  The reaction of TpRu(CO)(NCMe)(Me) (1) and pyrrole forms TpRu(CO){kappa(2) -N,N-(H)N= C(Me)(NC4H3)} (2). The formation of complex 2 involves the cleavage of the N-H bond and 2-position C-H bonds of pyrrole as well as a C-C bond forming step between pyrrole and the acetonitrile ligand of 1. Mechanistic studies indicate that the most likely reaction pathway involves initial metal-mediated N-H activation of pyrrole to produce TpRu.(CO)(N-pyrrolyl)(NCMe) (3) followed by C-C bond formation and proton transfer. Complex 3 has been independently prepared and demonstrated to convert to 2. Computational studies support the suggested selectivity for initial N-H bond cleavage in preference to C-H bond activation.

  DOI：

  10.1021/om0506668
• 作为产物：
  描述：

  (tris(pyrazolyl)borate)Ru(CO)(acetonitrile)Cl 以 四氢呋喃 为溶剂， 生成 (tris(pyrazolyl)borate)Ru(CO)(N-pyrrolyl)(acetonitrile)
  参考文献：
  名称：

  Ruthenium(II)-Mediated Carbon−Carbon Bond Formation between Acetonitrile and Pyrrole:  Combined Experimental and Computational Study

  摘要：

  The reaction of TpRu(CO)(NCMe)(Me) (1) and pyrrole forms TpRu(CO){kappa(2) -N,N-(H)N= C(Me)(NC4H3)} (2). The formation of complex 2 involves the cleavage of the N-H bond and 2-position C-H bonds of pyrrole as well as a C-C bond forming step between pyrrole and the acetonitrile ligand of 1. Mechanistic studies indicate that the most likely reaction pathway involves initial metal-mediated N-H activation of pyrrole to produce TpRu.(CO)(N-pyrrolyl)(NCMe) (3) followed by C-C bond formation and proton transfer. Complex 3 has been independently prepared and demonstrated to convert to 2. Computational studies support the suggested selectivity for initial N-H bond cleavage in preference to C-H bond activation.

  DOI：

  10.1021/om0506668