trans-N,H-[Ru(PPh3)2(CO)(NC4H3C(O)CH3)H] | 879016-28-1

• 英文名称: trans-N,H-[Ru(PPh3)2(CO)(NC4H3C(O)CH3)H]
• CAS: 879016-28-1
• 化学式: C₄₃H₃₇NO₂P₂Ru
• 分子量: 762.79
• InChiKey: ODRMGUHSJLBDDW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
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• 环数：
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• 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：

  trans-N,H-[Ru(PPh3)2(CO)(NC4H3C(O)CH3)H] 以 氘代甲苯 为溶剂， 生成 cis-N,H-[Ru(PPh₃)2(CO)(NC₄H₃C(O)CH₃)H]
  参考文献：
  名称：

  Synthesis and isomerisation of two metallated N,O-complexes of ruthenium: Models for the Murai reaction

  摘要：

  Two isomers of the N,O-coordinated acetylpyrrolyl complex [Ru(PPh3)(2)(Co)(NC4H3C(O)CH3)H] {cis-NH (1) and trans-NH (2) have been prepared as models for catalytic intermediates in the Murai reaction. Complex 2 isomerises to I upon heating via a dissociative pathway (Delta H++ = 195 +/- 41 kJ mol(-1); Delta S++ = 232 +/- 62 J mol(-1) K-1); the mechanism of this process has been modeled using density functional calculations. Complex 2 displays moderate catalytic activity for the Murai coupling of 2'-methylacetophenone with trimethylvinylsilane, but 1 proved to be catalytically inactive under the same conditions. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.05.021
• 作为产物：
  描述：

  RuH₂(CO)(PPh₃)₃ 、 2-acetyl-1-(diphenylphosphanyl)pyrrole 以 甲苯 为溶剂， 生成 trans-N,H-[Ru(PPh3)2(CO)(NC4H3C(O)CH3)H] 、 cis-N,H-[Ru(PPh₃)2(CO)(NC₄H₃C(O)CH₃)H]
  参考文献：
  名称：

  Synthesis and isomerisation of two metallated N,O-complexes of ruthenium: Models for the Murai reaction

  摘要：

  Two isomers of the N,O-coordinated acetylpyrrolyl complex [Ru(PPh3)(2)(Co)(NC4H3C(O)CH3)H] {cis-NH (1) and trans-NH (2) have been prepared as models for catalytic intermediates in the Murai reaction. Complex 2 isomerises to I upon heating via a dissociative pathway (Delta H++ = 195 +/- 41 kJ mol(-1); Delta S++ = 232 +/- 62 J mol(-1) K-1); the mechanism of this process has been modeled using density functional calculations. Complex 2 displays moderate catalytic activity for the Murai coupling of 2'-methylacetophenone with trimethylvinylsilane, but 1 proved to be catalytically inactive under the same conditions. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.05.021