Na(2.2.2-cryptand)(Fe(α,α,.alpha,α-tetrakis(o-pivalamidophenyl)porphyrin)(NCO) | 1257316-37-2

• 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: Na(2.2.2-cryptand)(Fe(α,α,.alpha,α-tetrakis(o-pivalamidophenyl)porphyrin)(NCO)
• CAS: 1257316-37-2
• 化学式: C₁₈H₃₆N₂O₆*C₆₅H₆₄FeN₉O₅*Na
• 分子量: 1506.61
• InChiKey: HZXGOPTWQUDVOQ-BHYUYDJESA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  {(SO3CF3)(H2O)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)iron(III)} 、 sodium isocyanate 、 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷 在 Zn amalgam 作用下， 以 氯苯 为溶剂， 生成 Na(2.2.2-cryptand)(Fe(α,α,.alpha,α-tetrakis(o-pivalamidophenyl)porphyrin)(NCO)
  参考文献：
  名称：

  Synthesis, spectroscopic and structural characterization of the high-spin Fe(II) cyanato-N and thiocyanato-N “picket fence” porphyrin complexes

  摘要：

  Two new iron(II) five-coordinated porphyrin complexes [Na(2,2,2-crypt)] [Fe(II)(TpivPP)(NCO)] (1) (TpivP-P = alpha,alpha,alpha,alpha-tetrakis(o-pivalamidophenyl) porphyrin known as picket fence porphyrin and 2,2,2-crypt is the cryptand-222) and [K(2,2,2-crypt)][Fe(II)(TpivPP)(NCS)] (2) have been prepared and characterized. The UV-Vis and IR spectroscopic data are consistent with a cyanato-N and thiocyanato-N ferrous porphyrinates. The Mssbauer data and the X-ray structural analysis indicate that the Fe(II) cation in 1 and 2 is high-spin (S = 2) and has the (d(xy))(2) (d(xz))(1) (d(yz))(1) (d(z2))(1) (d(x2-y2))(1) ground state electronic configuration.For complex 1, the average equatorial iron-pyrrole N bond length (Fe-N(p) = 2.120(2) angstrom), the distance between the iron and the 24-atom mean plane of the porphyrin ring (Fe-P(C) = 0.6805(7) angstrom) and the distance between the iron and the plane made by the four pyrrole nitrogens (Fe-P(N) = 0.5923(12) angstrom) are longer than those of complex 2 and similar five-coordinated Fe(II) high-spin porphyrinates. This is probably due to the significant electronic repulsion of the d(x2-y2) and d(xy) orbitals by the negative charge of the pyrrole N atoms in case of 1. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.05.058