PhB(CH2PPh2)3Fe(CO)2(isocyanate) | 847654-77-7

• 英文名称: PhB(CH2PPh2)3Fe(CO)2(isocyanate)
• CAS: 847654-77-7
• 化学式: C₄₈H₄₁BFeNO₃P₃
• 分子量: 839.438
• InChiKey: SMRCRZGDASATSH-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：

  [PhB(CH₂PPh₂)₃]FeCl 以 四氢呋喃 、 苯 为溶剂， 生成 PhB(CH2PPh2)3Fe(CO)2(isocyanate)
  参考文献：
  名称：

  Ground-State Singlet L₃Fe-(μ-N)-FeL₃ and L₃Fe(NR) Complexes Featuring Pseudotetrahedral Fe(II) Centers

  摘要：

  Pseudotetrahedral iron(II) coordination complexes that contain bridged nitride and terminal imide linkages, and exhibit singlet ground-state electronic configurations, are described. Sodium amalgam reduction of the ferromagnetically coupled dimer, {[PhBP3]Fe(u-1,3-N-3)}(2) (2) ([PhBP3] = [PhB(CH2PPh2)(3)](-)), yields the diamagnetic bridging nitride species [{[PhBP3]Fe}(2)(mu-N)][Na(THF)(5)] (3). The Fe-N-Fe linkage featured in the anion of 3 exhibits an unusually bent angle of approximately 135degrees, and the short Fe-N bond distances (Fe-N-av approximate to 1.70 Angstrom) suggest substantial Fe-N multiple bond character. The diamagnetic imide complex {[PhBP3]Fe(parallel to)dropN(1-Ad)}{(Bu4N)-Bu-n} (4) has been prepared by sodium amalgam reduction of its low-spin iron(III) precursor, [PhBP3]Fe(lll)dropN(1-Ad) (5). Complexes 4 and 5 have been structurally characterized, and their respective electronic structures are discussed in the context of a supporting DFT calculation. Diamagnetic 4 provides a bona fide example of a pseudotetrahedral iron(II) center in a low-spin ground-state configuration. Comparative optical data strongly suggest that dinuclear 3 is best described as containing two high-spin iron(II) centers that are strongly antiferromagnetically coupled to give rise to a singlet ground-state at room temperature.

  DOI：

  10.1021/ja0453073

文献信息

• Heterolytic H₂ Activation Mediated by Low-Coordinate L₃Fe-(μ-N)-FeL₃ Complexes to Generate Fe(μ-NH)(μ-H)Fe Species
  作者：Steven D. Brown、Mark P. Mehn、Jonas C. Peters

  DOI：10.1021/ja0544509

  日期：2005.9.28

  The diiron mu-nitride complexes, L3FeII(mu-N)FeIIL3}- and L3FeIII(mu-N)FeIIL3, heterolytically activate hydrogen (1 atm) at ambient temperature in solution (L3 = [PhB(CH2PPh2)3]-). These transformations lead to structurally unique L3FeII(mu-NH)(mu-H)FeIIL3}- and L3FeIII(mu-NH)(mu-H)FeIIL3 products. X-ray data establish a marked reduction in the Fe-Fe distance upon H2 uptake, and spectroscopic data establish both FeIIFeII species to be diamagnetic, whereas the FeIIIFeII species, L3FeIII(mu-N)FeIIL3 and L3FeIII(mu-NH)(mu-H)FeIIL3, populate doublet ground states with thermally accessible higher spin states.