[Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(μ-CO)2(CO)6] | 809230-59-9

• 英文名称: [Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(μ-CO)2(CO)6]
• CAS: 809230-59-9
• 化学式: C₃₀H₁₉N₃O₁₀Ru₃
• 分子量: 884.705
• InChiKey: IWWCETYPMACRSQ-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：

  [Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(μ-CO)2(CO)6] 以 甲苯 为溶剂， 以13%的产率得到[Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ3-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(CO)8]
  参考文献：
  名称：

  η³-Edge-Bridging versus η³-Face-Capping Coordination of a Conjugated Ynenyl Ligand on a Triruthenium Cluster Core

  摘要：

  The reaction of the cluster complex [Ru-3(mu-H)(mu(3)-eta(2)-apyr)(CO)(9)] (1; Hapyr = 2-aminopyrimidine) with 1,6-diphenoxy-2,4-hexadiyne in refluxing THF gives the trinuclear derivative [Ru-3(mu(3)-eta(2)-apyr)(mu-eta(3)-PhOCH2CH=CCdropCCH(2)OPh)(mu-CO)(2)(CO)(6)] (2), which contains an edge-bridging ynenyl ligand. Heating 2 in refluxing toluene leads to an equilibrium mixture of compounds 2 and [Ru-3(mu(3)-eta(2)-apyr)(mu(3)-eta(3)-PhOCH2CH=CCdropCCH(2)OPh)(CO)(8)] (3), in which the ynenyl ligand is in a face-capping position. A mechanistic proposal that accounts for the interconversion of 2 and 3 has been obtained from DFT calculations, which have also revealed that isomer 2 is slightly more stable than 3 (3.5 kcal/mol). The bonding of the ynenyl ligands of 2 and 3 to their corresponding triruthenium frameworks has been studied by MO calculations.

  DOI：

  10.1021/om049524o
• 作为产物：
  描述：

  [Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ3-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(CO)8] 以 甲苯 为溶剂， 生成 [Ru3(μ3-η2-2-aminopyrimidine(-1H))(μ-η3-1,6-diphenoxyhex-2-yn-4-en-4-yl)(μ-CO)2(CO)6]
  参考文献：
  名称：

  η³-Edge-Bridging versus η³-Face-Capping Coordination of a Conjugated Ynenyl Ligand on a Triruthenium Cluster Core

  摘要：

  The reaction of the cluster complex [Ru-3(mu-H)(mu(3)-eta(2)-apyr)(CO)(9)] (1; Hapyr = 2-aminopyrimidine) with 1,6-diphenoxy-2,4-hexadiyne in refluxing THF gives the trinuclear derivative [Ru-3(mu(3)-eta(2)-apyr)(mu-eta(3)-PhOCH2CH=CCdropCCH(2)OPh)(mu-CO)(2)(CO)(6)] (2), which contains an edge-bridging ynenyl ligand. Heating 2 in refluxing toluene leads to an equilibrium mixture of compounds 2 and [Ru-3(mu(3)-eta(2)-apyr)(mu(3)-eta(3)-PhOCH2CH=CCdropCCH(2)OPh)(CO)(8)] (3), in which the ynenyl ligand is in a face-capping position. A mechanistic proposal that accounts for the interconversion of 2 and 3 has been obtained from DFT calculations, which have also revealed that isomer 2 is slightly more stable than 3 (3.5 kcal/mol). The bonding of the ynenyl ligands of 2 and 3 to their corresponding triruthenium frameworks has been studied by MO calculations.

  DOI：

  10.1021/om049524o