trans-((p-CF3C6H4)3P)2Fe(CO)3 | 161587-48-0

• 英文名称: trans-((p-CF3C6H4)3P)2Fe(CO)3
• 英文别名: [(p-CF3C6H4)3P]2Fe(CO)3
• CAS: 161587-48-0
• 化学式: C₄₅H₂₄F₁₈FeO₃P₂
• 分子量: 1072.45
• InChiKey: YVTAZPFSNYGBIV-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

• 作为产物：
  描述：

  (2-methyl-4-phenyl-1-oxabuta-1,3-diene)tricarbonyliron(0) 、 三(4-三氟甲苯基)膦 以 四氢呋喃 为溶剂， 以57%的产率得到trans-((p-CF3C6H4)3P)2Fe(CO)3
  参考文献：
  名称：

  Organoiron Thermochemistry. Solution Thermochemical Investigation of Tertiary Phosphine Ligand Electronic Effects in trans-(P(p-XC6H4)3)2Fe(CO)3 Complexes

  摘要：

  The enthalpies of reaction of(BDA)Fe(CO)(3) (BDA = (C6H5)CH=CHC(O)(CH3), benzylidene-acetone) with a series of para-substituted triphenylphosphine ligands, leading to the formation of trans-(P(p-XC(6)H(4))(3))(2)Fe(CO)(3) complexes (X = H, CH3O, CH3, Cl, F, CF3), have been measured by solution calorimetry in THF at 50 degrees C. The range of reaction enthalpies spans some 7.7 kcal/mol and helps establish a relative order of complex stability for 14 compounds in the iron tricarbonyl system. The relative enthalpy scale for tertiary phosphine complexes, trans-(P(p-XC(6)H(4))(3))(2)Fe(CO)(3), is as follows (X, Delta H-reacn in kcal/mol): CF3, 22.4(0.3); Cl, 25.0(0.1); F, 25.8(0.2); H, 26.9(0.2); CH3, 28.2(0.3); CH3O, 30.1(0.2). The thermodynamic investigation of these isosteric tertiary phosphine ligands helps to independently determine the importance of phosphine electronic contribution to the enthalpy of reaction in this system. Correlations of various factors gauging the electron-donating properties of the phosphine ligands clearly show the electronic factor to be the overwhelming contributor to the enthalpy of reaction in the trans-(PR(3))(2)Fe(CO)(3) system.

  DOI：

  10.1021/om00003a038