5-oxo-5H-cyclopenta[2,1-b:3,4-b']dipyridine-1,9-diium hydroxy(oxo)molybdenum(VI) chloride | 184241-08-5

• 英文名称: 5-oxo-5H-cyclopenta[2,1-b:3,4-b']dipyridine-1,9-diium hydroxy(oxo)molybdenum(VI) chloride
• CAS: 184241-08-5
• 化学式: C₁₁H₈N₂O*Cl*Cl₄H₂MoO₂
• 分子量: 491.417
• InChiKey: BHQHGMGSOSPXNZ-UHFFFAOYSA-K

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：

  盐酸 、 4,5-二氮芴-9-酮 、 水 、 molybdenum(VI) oxide 在 HI 作用下， 以 盐酸 为溶剂， 以98%的产率得到5-oxo-5H-cyclopenta[2,1-b:3,4-b']dipyridine-1,9-diium hydroxy(oxo)molybdenum(VI) chloride
  参考文献：
  名称：

  Electronic Structural Contributions to g Values and Molybdenum Hyperfine Coupling Constants in Oxyhalide Anions of Molybdenum(V)

  摘要：

  The EPR spectroscopic parameters of a series of Mo(V) oxyhalide anions, [MoOX(5-n),(H2O)(n)]((2-n)-) (X = F, Br, n = 0; X = Cl, n = 1), were obtained in fluid solutions and frozen glasses or (X = Cl, Br) doped into single crystals of a diamagnetic host lattice. The electronic structures of the complexes were approximated by optimizing the electronic structural parameters of a LCAO model to reproduce the experimentally observed EPR parameters. The results indicate quantitatively that the most important contribution to deviations from g = g(e) in the complexes is metal-ligand covalency. Charge transfer excited state mixing and ligand spin-orbit coupling (for X = Cl, Br) provide significant but smaller contributions to the EPR parameters. The isotropic molybdenum hyperfine coupling constants are also shown to be dominated by Fermi contact interactions. A number of implications with respect to the EPR spectroscopy of molybdenum oxidoreductases are noted. The crystal and molecular structure of a diamagnetic Nb(V) lattice is also reported. (H(2)dafone)[NbOCl4(H2O)]Cl (dafone = 4,5-diazafluoren-9-one) crystallizes in the monoclinic space group C2/c with a = 16.0043(2) Angstrom, b = 24.8021(3) Angstrom, c = 10.0162(2) Angstrom,beta = 121.048(1)degrees, and Z = 8.

  DOI：

  10.1021/ic951142a