dinitrogen(tris(2-(diisopropylphosphino)phenyl)silyl)iron(II) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate | 1240529-93-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: dinitrogen(tris(2-(diisopropylphosphino)phenyl)silyl)iron(II) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• 英文别名: Iron(2+);molecular nitrogen;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris[2-di(propan-2-yl)phosphanylphenyl]silanide
• CAS: 1240529-93-4
• 化学式: C₃₂H₁₂BF₂₄*C₃₆H₅₄FeN₂P₃Si
• 分子量: 1554.91
• InChiKey: QRMMHRPMNFLLRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.22
• 重原子数：
  100
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  28

反应信息

• 作为反应物：
  描述：

  dinitrogen(tris(2-(diisopropylphosphino)phenyl)silyl)iron(II) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate 、 氢气 以 not given 为溶剂， 生成 dihydrogen(tris(2-(diisopropylphosphino)phenyl)silyl)iron(II) tetrakis(2,5-bis(trifluoromethyl)phenyl)borate
  参考文献：
  名称：

  A Nonclassical Dihydrogen Adduct of S = ¹/₂ Fe(I)

  摘要：

  We have exploited the capacity of the "(SiP3iPr)Fe(I)" scaffold to accommodate additional axial ligands and characterized the mononuclear S = 1/2 H-2 adduct complex (SiP3iPr)Fe-I(H-2). EPR and ENDOR data, in the context of X-ray structural results, revealed that this complex provides a highly unusual example of an open-shell metal complex that binds dihydrogen as a ligand. The H2 ligand at 2 K dynamically reorients within the ligand-binding pocket, tunneling among the energy minima created by strong interactions with the three Fe-P bonds.

  DOI：

  10.1021/ja207003m

文献信息

• A Nonclassical Dihydrogen Adduct of <i>S</i> = ¹/₂ Fe(I)
  作者：Yunho Lee、R. Adam Kinney、Brian M. Hoffman、Jonas C. Peters

  DOI：10.1021/ja207003m

  日期：2011.10.19

  We have exploited the capacity of the "(SiP3iPr)Fe(I)" scaffold to accommodate additional axial ligands and characterized the mononuclear S = 1/2 H-2 adduct complex (SiP3iPr)Fe-I(H-2). EPR and ENDOR data, in the context of X-ray structural results, revealed that this complex provides a highly unusual example of an open-shell metal complex that binds dihydrogen as a ligand. The H2 ligand at 2 K dynamically reorients within the ligand-binding pocket, tunneling among the energy minima created by strong interactions with the three Fe-P bonds.