| 25921-56-6

• CAS: 25921-56-6
• 化学式: C₄₅H₄₂FeO₃P₂
• 分子量: 748.621
• InChiKey: GLAJYRSJQHNAKM-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

• 作为产物：
  描述：

  (2-methyl-4-phenyl-1-oxabuta-1,3-diene)tricarbonyliron(0) 、 三苄基膦 以 四氢呋喃 为溶剂， 以57%的产率得到
  参考文献：
  名称：

  Solution Thermochemical Study of Ligand Steric Influences on Substitution Enthalpies in the L2Fe(CO)3 System

  摘要：

  The enthalpies of reaction of (BDA)Fe(CO)(3) (BDA = (C6H5)CH=CHO(CH3), benzylideneacetone) with a series of sterically demanding phosphine ligands, leading to the formation of(L)(2)Fe(CO)(3) complexes (L = phosphine) have been measured by solution calorimetry in THF at 50 degrees C. The range of reaction enthalpies spans some 7 kcal/mol. The overall relative order of stability established is as follows (PR(3); -Delta H, kcal/mol): PPh(3) < PCy(2)Ph < PCyPh(2) < PCy(3) < (PPr3)-Pr-i < PPh(2)Et < PBz(3). A quantitative analysis of ligand effect of the present and previously obtained data for L(2)Fe(CO)(3) complexes helps clarify the exact steric versus electronic ligand contributions to the enthalpy ofreaction in this system. Results of a single-crystal diffraction study for the complex diaxial-(PPh(2)Cy)(2)Fe(CO)(3) (2) show the molecule to be monoclinic, P2(1)/n, with a = 12.393(5) Angstrom, b = 15.811(6) Angstrom, c 18.029(7) Angstrom, alpha = gamma = 90 degrees, beta = 108.00(2)degrees, V = 43360(5) Angstrom(3), Z = 4, d(calcd) = 1.337 g cm(-1), n(obsd) = 3130, and R = 0.052. Electronic effects are overwhelmingly important in this system, yet a steric threshold of 135 degrees can be extracted from the QALE treatment which shows at which point steric factors begin to influence and contribute to the measured enthalpy of ligand substitution.

  DOI：

  10.1021/om00008a028
• 作为试剂：
  描述：

  甲酸 在 [Fe(CO)3(tribenzylphosphine)2] N(C₂H₅)3 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 氢气
  参考文献：
  名称：

  铁（0）三苄基膦配合物的邻位金属化：从甲酸生成氢的均相催化剂

  摘要：

  不含贵金属：已开发出一种由非贵金属衍生的新型催化剂，用于从甲酸中选择性生成氢。DFT计算和NMR光谱法支持形成活性的正金属化铁物种，将其作为催化过程中的关键中间体。

  DOI：

  10.1002/anie.201004621