| 138259-25-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 138259-25-3
• 化学式: C₈₆H₁₀₀Mo₂N₈
• 分子量: 1437.67
• InChiKey: TVFGVGSDBYVZLE-JZENGNONSA-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

• 作为产物：
  描述：

  六羰基钨 、 5-(4-methylphenyl)-2,3,7,8,12,13,17,18-octaethylporphyrin 、 molybdenum hexacarbonyl 以 萘烷 为溶剂， 以5.5%的产率得到
  参考文献：
  名称：

  Spectroscopic Comparisons of MoW(porphyrin)₂ Heterodimers with Homologous Mo₂ and W₂ Quadruple Bonds:  A Dynamic NMR and Resonance Raman Study

  摘要：

  The rotational barrier for MoW(meso-monotolyl octaethylporphyrin)(2) ([(TOEP)MoW(TOEP)]) has been determined (Delta G(rot)double dagger = 10.6 +/- 0.1 kcal/mol) by variable-temperature NMR and complete band shape analysis and is compared with values previously obtained for the analogous homodimers. The overall quadruple bond strengths of these isostructural dimolybdenum, ditungsten, and molybdenum-tungsten porphyrin dimers have also been compared by calculation of the force constants corresponding to each metal-metal bond stretching frequency as observed by resonance Raman spectroscopy. The Raman results are as follows: [Mo(OEP)](2), nu(MoMo) = 310 cm(-1), k = 2.72 mdyn/Angstrom; [(OEP)MoW(OEP)], nu(MoW) = 279 cm(-1), k = 2.89 mdyn/Angstrom; [Mo(TOEP)](2), nu(MoMo) = 310 cm(-1), k = 2.72 nu(MoMo) [W(TOEP)](2), nu(WW) = 275 cm(-1), k = 4.08 mdyn/Angstrom; and [(TOEP)MoW(TOEP)], nu(MoW) = 278 cm-1, k = 2.87 mdyn/Angstrom. Both the H-1 NMR and Raman specta are consistent with a [(Por)MoW(Por)] structure wherein the Mo(Por) congener experiences a more drastic "bending-back" distortion of the porphyrin macrocycle.

  DOI：

  10.1021/ja972130m