| 57146-26-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 57146-26-6
• 化学式: C₁₂H₂₀Cl₂MoN₂OS₄
• 分子量: 503.414
• InChiKey: IGWCJXJGEIBSKF-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  23.55
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  盐酸 、 MoO2(pipdtc)2 以 丙酮 为溶剂， 以79%的产率得到
  参考文献：
  名称：

  Spectroscopic investigation of dichloro and hydrazido(2-) derivatives of bis(dithiocarbamato)dioxomolybdenum(VI) compounds. Crystal and molecular structure of bis(diisobutyldithiocarbamato) (N, N-dimethylhydrazido(2-)-N′)oxomolybdenum(VI)

  摘要：

  The reaction of bis(dithiocarbamato)dioxomolybdenum(VI) compounds, MoO2(S2CNRR')2, with hydrochloric acid yields MoOCl2(S2CNRR')2 in which molybdenum is seven-coordinated. An oxo ligand is also replaced when MoO2(S2CNRR')2 is reacted with N,N-dimethylhydrazine, HNNMe2. The products were characterised and their IR and electronic excitation spectra were measured and analysed. The spectra suggest that in these highly distorted octahedral compounds the N,N-dimethylhydrazido(2-) ligand is cis to the terminal oxo group. This was confirmed by the X-ray structure determination of bis(diisobutyldithiocarbamato)(N,N-dimethylhydrazido(2-)-N')oxomolybdenum(VI) . The unit cell of MoO(NNMe2)(S2CN(i-Bu)2)2 has dimensions a = 19.641(5), b = 10.317(2), c = 17.702(5) angstrom, alpha = gamma = 90, beta = 109.69(2)-degrees, belongs to space group Cc and contains four molecules. Structure solution and refinement based on 344 unique reflections converged at a conventional discrepancy value of 0.038. Comparison with closely related compounds reveals that while alkyl and aryl groups in the hydrazido(2-) ligand have no appreciable effect on the metal-nitrogen bond and the linearity of the Mo-N-N fragment, substituents attached to the dithiocarbamato moieties exert strong influence on the electron distribution of the (N,N-dimethylhydrazido(2-) ligand thus affecting its more of interaction with the molybdenum centre. The O-Mo-N angle of 112.9-degrees is wider than those observed in similar compounds while the N-N distance of 139 pm in the dimethylhydrazido(2-) group is the longest N-N bond encountered in this particular ligand.

  DOI：

  10.1016/0020-1693(93)03761-x