PhB(CH2PPh2)3Fe(CO)2Cl | 847654-78-8

• 英文名称: PhB(CH2PPh2)3Fe(CO)2Cl
• CAS: 847654-78-8
• 化学式: C₄₇H₄₁BClFeO₂P₃
• 分子量: 832.874
• InChiKey: NQHWICRUFAHICK-UHFFFAOYSA-M

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：

  potassium cyanate 、 PhB(CH2PPh2)3Fe(CO)2Cl 以 四氢呋喃 为溶剂， 以75%的产率得到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
• 作为产物：
  描述：

  [PhB(CH₂PPh₂)₃]FeCl 、 一氧化碳 以 苯 为溶剂， 以99%的产率得到PhB(CH2PPh2)3Fe(CO)2Cl
  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