[(1,3-(Me3C)2C5H3)2Mn] | 1138162-54-5

• 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: [(1,3-(Me3C)2C5H3)2Mn]
• CAS: 1138162-54-5
• 化学式: C₂₆H₄₂Mn
• 分子量: 409.557
• InChiKey: AUSCYSVVDVVCLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.0
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  MnI2(THF)2 、 [(1,3-(Me3C)2C5H3)2Mg] 以 四氢呋喃 为溶剂， 以68%的产率得到[(1,3-(Me3C)2C5H3)2Mn]
  参考文献：
  名称：

  Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS Studies

  摘要：

  Magnetic susceptibility measurements and X-ray data confirm that tert-butyl-substituted manganocenes [(Me3C)(n)C5H5-n](2)Mn (n=1, 2) follow the trend previously observed with the methylated manganocenes; that is, electron-donating groups attached to the Cp ring stabilize the low-spin (LS) electronic ground state relative to Cp2Mn and exhibit higher spin-crossover (SCO) temperatures. However, introducing three CMe3 groups on each ring gives a temperature-invariant high-spin (HS) state manganocene. The origin of the high-spin state in [1,2,4-(Me3C)(3)C5H2](2)Mn is due to the significant bulk of the [1,2,4-(Me3C)(3)C5H2](-) ligand, which is sufficient to generate severe inter-ring steric strain that prevents the realization of the low-spin state. Interestingly, the spin transition in [1,3-(Me3C)(2)C5H3](2)Mn is accompanied by a phase transition resulting in a significant irreversible hysteresis (Delta T-c=16 K). This structural transition was also observed by extended X-ray absorption fine-structure (EXAFS) measurements. Magnetic susceptibility studies and X-ray diffraction data on SiMe3-substituted manganocenes [(Me3Si)(n)C5H5-n](2)Mn (n=1, 2, 3) show high-spin configurations in these cases. Although tetra- and hexasubstituted manganocenes are high-spin at all accessible temperatures, the disubstituted manganocenes exhibit a small low-spin admixture at low temperature. In this respect it behaves similarily to [(Me3C)-(Me3Si)C5H3](2)Mn, which has a constant low-spin admixture up to 90 K and then gradually converts to high-spin. Thermal spin-trapping can be observed for [(Me3C)(Me3Si)C5H3](2)Mn on rapid cooling.

  DOI：

  10.1021/om800922j