Co2(CO)6((p-CF3C6H4)3P)2 | 190263-49-1

• 英文名称: Co2(CO)6((p-CF3C6H4)3P)2
• CAS: 190263-49-1
• 化学式: C₄₈H₂₄Co₂F₁₈O₆P₂
• 分子量: 1218.62
• InChiKey: NZBFORPCGHIQEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  Co2(CO)6((p-CF3C6H4)3P)2 、 一氧化碳 、 氢气 以 further solvent(s) 为溶剂， 生成 [HCo(CO)3(P(p-CF3C6H4)3)]
  参考文献：
  名称：

  Effect of Phosphines on the Thermodynamics of the Cobalt-Catalyzed Hydroformylation System

  摘要：

  Thermodynamic parameters relevant to the phosphine-modified cobalt hydroformylation reaction are reported. Equilibrium constants for the hydrogenation of Co-2(CO)(6)L-2 to yield HCo(CO)(3)L were determined using in situ H-1 and P-31 NMR spectroscopy between 75 and 175 degrees C for various solvents and phosphine ligands. Special emphasis was placed on n-Bu3P, as this ligand is prototypical of the Shell hydroformylation process. The resultant van't Hoff plots yield the enthalpy and entropy change (Delta H = 7.0 +/- 0.4 kcal/mol and Delta S = 2 +/- 1 cal/mol center dot K) for the case of L = n-Bu3P in benzene solvent. These parameters were found to be relatively insensitive to changes in the solvent, suggesting that the hydride product is not very polar. Even for isobutyl alcohol solvent, the resultant enthalpy and entropy changes (Delta H = 5.8 +/- 0.4 kcal/mol and Delta S = -2 +/- 1 cal/mol center dot K) were found to be similar to those obtained in benzene and dioxane. Analysis of the P-31 NMR line widths allows rigorous lower limits to be established for the catalytically relevant Co-Co and Co-H bond energies in the case of L = n-Bu3P (Co-Co >= 23 kcal/mol and Co-H >= 60 kcal/mol) relative to the previously reported values for the case of L = CO (Co-Co = 19 +/- 2 kcal/mol and Co-H = 59 +/- 1 kcal/mol).

  DOI：

  10.1021/om060768d