| 192130-66-8

• CAS: 192130-66-8
• 化学式: CHF₃O₃S*C₄₂H₃₅NP₂Ru
• 分子量: 866.842
• InChiKey: MLCWZJCLAOPAGL-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：

  在 diphenylguanidine 作用下， 以 not given 为溶剂， 生成 [Ru(η5-Cp)(triphenylphosphine)2(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
• 作为产物：
  描述：

  [Ru(η5-Cp)(triphenylphosphine)2(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

文献信息

• Structure and bonding in a series of cyano complexes: RuCp(PPh3) 2CN, [RuCp(PPh3) 2(CNH)]CF3SO3, and H-bridged [Ru2(Cp) 2(PPh3) 4CNHNC]CF3SO3
  作者：V.N. Sapunov、K. Mereiter、R. Schmid、K. Kirchner

  DOI：10.1016/s0022-328x(96)06603-x

  日期：1997.3

  The three title cyanoruthenium complexes have been characterized by means of X-ray diffraction analysis, IR and NMR solution spectroscopies, as well as extended Huckel molecular orbital calculations examining the properties of the cyanide fragment changing with complexation and with the co-ligands Cp and PPh3. Explanations are given for crystallographic results of the C-N bond shortening upon complexation, the supershort (2.573 Angstrom) bond length of N(H)... N in the bridged complex, as well as the Ru-C-N and C-N-H-N-C bendings. Although the crystallographically found asymmetry of coordinated Cp is not significant, the MO calculations suggest a distorted endocyclic bond-length pattern indicative of the relative importance of sigma and pi bonding in the metalcyclopentadienyl interactions.