CpRu(1,10-phenanthroline)(CN) | 204455-63-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: CpRu(1,10-phenanthroline)(CN)
• 英文别名: cyclopenta-1,3-diene;1,10-phenanthroline;ruthenium(2+);cyanide
• CAS: 204455-63-0
• 化学式: C₁₈H₁₃N₃Ru
• 分子量: 372.391
• InChiKey: OMZBZQBTQCSUGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  CpRu(1,10-phenanthroline)(CN) 、 三氟甲磺酸 以 二氯甲烷-D2 为溶剂， 生成
  参考文献：
  名称：

  Cyanide Ligand Basicities in Cp‘M(L)₂CN Complexes (M = Ru, Fe). Correlation between Heats of Protonation and νCN

  摘要：

  Basicities of the cyanide ligands in a series of Cp'M(L)(2)CN complexes were investigated by measuring their heats of protonation (-Delta N-CNH) by CF3SO3H in 1,2-dichloroethane solution at 25.0 degrees C to give Cp'M(L)(2)(CNH)+CF3SO3-, in which the N-H+ group is probably hydrogen-bonded o the CF3SO3- anion. Basicities (-Delta H-CNH) Of the CpRu(PR3)(2)CN complexes increase from 20.5 (PPh3) to 22.4 (PMe3) kcal/mol with increasing donor abilities of the phosphine ligands. Basicities of all the Cp'Ru(PR3)(2)CN complexes, where Cp' Cp or Cp*, are linearly correlated with their nu CN values; the nonphosphine complexes, CpRu(1,10-phen)CN and CpRu(COD)CN, do not follow the same correlation. For a large number of Cp'M(L)(2)CN complexes (M = Ru, Fe, L-2 = mono- and bidentate phosphines, CO, 1,10-phen, and COD), their nu CN values parallel nu CN values of their protonated Cp'M(L)(2)(CNH)(+) analogues. Also, P-31 NMR chemical shifts of the unprotonated Cp'M(PR3)(2)CN and protonated CpM(PR3)(2)(CNH)(+) complexes are linearly related. Despite the high basicity of Ru in Cp*Ru(PMe3)(2)Cl (30.2 kcal/mol), the CN-in Cp*Ru(PMe3)(2)CN (25.0 kcal/mol) is the site of protonation; factors that determine whether protonation occurs at the Ru or the CN- are discussed.

  DOI：

  10.1021/ic971124o
• 作为产物：
  描述：

  在 diphenylguanidine 作用下， 以 not given 为溶剂， 生成 CpRu(1,10-phenanthroline)(CN)
  参考文献：
  名称：

  Cyanide Ligand Basicities in Cp‘M(L)₂CN Complexes (M = Ru, Fe). Correlation between Heats of Protonation and νCN

  摘要：

  Basicities of the cyanide ligands in a series of Cp'M(L)(2)CN complexes were investigated by measuring their heats of protonation (-Delta N-CNH) by CF3SO3H in 1,2-dichloroethane solution at 25.0 degrees C to give Cp'M(L)(2)(CNH)+CF3SO3-, in which the N-H+ group is probably hydrogen-bonded o the CF3SO3- anion. Basicities (-Delta H-CNH) Of the CpRu(PR3)(2)CN complexes increase from 20.5 (PPh3) to 22.4 (PMe3) kcal/mol with increasing donor abilities of the phosphine ligands. Basicities of all the Cp'Ru(PR3)(2)CN complexes, where Cp' Cp or Cp*, are linearly correlated with their nu CN values; the nonphosphine complexes, CpRu(1,10-phen)CN and CpRu(COD)CN, do not follow the same correlation. For a large number of Cp'M(L)(2)CN complexes (M = Ru, Fe, L-2 = mono- and bidentate phosphines, CO, 1,10-phen, and COD), their nu CN values parallel nu CN values of their protonated Cp'M(L)(2)(CNH)(+) analogues. Also, P-31 NMR chemical shifts of the unprotonated Cp'M(PR3)(2)CN and protonated CpM(PR3)(2)(CNH)(+) complexes are linearly related. Despite the high basicity of Ru in Cp*Ru(PMe3)(2)Cl (30.2 kcal/mol), the CN-in Cp*Ru(PMe3)(2)CN (25.0 kcal/mol) is the site of protonation; factors that determine whether protonation occurs at the Ru or the CN- are discussed.

  DOI：

  10.1021/ic971124o