| 78547-62-3

• CAS: 78547-62-3
• 化学式: 9CO*Fe₃H₂S
• 分子量: 453.716
• InChiKey: ZXBGGENYVYFGPY-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：
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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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  、 双(三苯基正膦基)氯化铵 在 KOH 作用下， 以 吡啶 、 甲醇 为溶剂， 以84%的产率得到[bis(triphenylphosphine)iminium]2[Fe3(CO)9(μ3-S)]
  参考文献：
  名称：

  Synthesis, Structure, and Bonding of Butterfly Clusters Containing .mu.4-Oxo and .mu.4-Sulfido Ligands: [(PPh3)2N][Fe3M(CO)12(.mu.4-E)] (E = O, S; M = Mn, Re)

  摘要：

  Metal butterfly clusters that contain quadruply bridging oxo and sulfide ligands, [PPN][Fe(?)3M(CO)(12)(mu(4)-E)] (PPN = (PPh(3)N+, E = O, S; M = Mn, Re), were synthesized by condensation reactions between [PPN](2)[Fe-3(CO)(9)-(mu(3)-E)] (E = O, S) and the electrophilic reagents [Mn(CO)(3)(NCCH3)(3)][PF6] and Re(CO)(5)(OSO2CF3). The structures of [PPN][Fe3Mn(CO)(12)(mu(4)-O)] ([PPN]2) and [PPN][Fe3Mn(CO)(12)(mu(4)-S)] ([PPN]5) were determined by single-crystal X-lay diffraction. The dihedral angle between the two wings of the butterfly is 113 degrees for 2 and 130 degrees for 5; presumably, this structural feature arises from the larger size of sulfur versus oxygen. The structure of 2 clearly indicates that the manganese atom occupies a wingtip site in the butterfly array of metal atoms. All of the butterfly clusters were characterized by variable-temperature C-13 NMR spectroscopy and are assigned structures in which the heterometal occupies a wingtip site. Fenske-Hall molecular orbital calculations were performed on 2 and 5 as well as the parent trinuclear clusters. The electronic structures of [Fe-4(CO)(12)(mu(4)-C)](2-) and [Fe-4(CO)(12)-(mu 4-N)](-), as indicated by Fenske-Hall calculations, are compared to those of 2 and 5 to assess the structural and electronic contributions of oxygen and sulfur to bonding within the butterfly framework. Crystal data for [PPN]2: monoclinic(P2(1)/c), a = 17.100(2) Angstrom, b = 15.890(1) Angstrom, c = 17.417(2) Angstrom, beta = 94.90(1)degrees, Z = 4, R (R(w)) 0.037 (0.044). Crystal data for [PPN]5: triclinic (P (1) over bar), a = 11.314(1) Angstrom, b = 18.214(2) Angstrom, c = 11.309(1) Angstrom, alpha a = 90.46(1)degrees; beta = 90.22(1)degrees, gamma = 89.43(1)degrees, Z = 2, R (R(w)) = 0.037 (0.056).

  DOI：

  10.1021/ic00124a017