(η6-benzene)Cr(CO)2(THF) | 84934-78-1

• 英文名称: (η6-benzene)Cr(CO)2(THF)
• 英文别名: [(η6-C6H6)Cr(CO)2(THF)]
• CAS: 84934-78-1
• 化学式: C₁₂H₁₄CrO₃
• 分子量: 258.237
• InChiKey: XQTXEWOKCIFTOS-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：

  三乙基硅烷 、 (η6-benzene)Cr(CO)2(THF) 以 四氢呋喃 为溶剂， 生成 [(η6-C6H6)Cr(CO)2(HSiEt3)]
  参考文献：
  名称：

  Mechanism and Energetics of Silane and THF Displacement from the (η⁶-C₆H₆)Cr(CO)₂(HSiEt₃) and (η⁶-C₆H₆)Cr(CO)₂(THF) Complexes

  摘要：

  The displacement of Et3SiH and THF from the (eta(6)-C6H6)Cr(CO)(2)(HSiEt3) and (eta(6)-C6H6)Cr(CO)(2)(THF) complexes has been studied. Both solvents are displaced from the metal center by a dissociative mechanism. Kinetic and thermodynamic measurements suggest that the Cr-HSiEt3 bond is similar to 3 kcal/mol more stable than the Cr-THF interaction.

  DOI：

  10.1021/om0492552

文献信息

• Time-Resolved Infrared Spectroscopy Studies of Olefin Binding in Photogenerated CpRu(CO)X (X = Cl, I) Transients
  作者：Sohail Muhammad、Samuel J. Kyran、Rajesh K. Raju、Edward N. Brothers、Donald J. Darensbourg、Ashfaq A. Bengali

  DOI：10.1021/om300197b

  日期：2012.5.28

  The mechanism and energetics of ligand (L) substitution (L = THF, cyclopentene, cyclohexene, cyclooctene) from photogenerated CpRu-(CO)(X)L (X = Cl, I) complexes were studied using time-resolved infrared spectroscopy. The reactions proceed through a dissociative mechanism, and the Ru-L binding enthalpies were estimated. The trend in the bond enthalpies, Ru-(eta(2)-cyclooctene) approximate to Ru-(eta(2)-cyclopentene) > Ru (eta(2)-cyclohexene), is correlated with the strain energy of the cycloalkene ring. For all ligands investigated, CpRu(CO)(Cl)-L binding enthalpies were lower than those for the analogous CpMn(CO)(2)-L and BzCr(CO)(2)-L complexes. DFT calculations indicate that the lower binding enthalpy for the Ru-L complexes is due to a greater reorganizational energy for the CpRu(CO)Cl fragment as it adopts a configuration suitable for interaction with the ligand.