[Mn(CO)3(η5-2,2,5,5,8,8,11,11-octamethyl-2,3,4,5,8,9,10,11-octahydrodibenzo[b,e]fluorenyl)) | 934767-62-1

• 英文名称: [Mn(CO)3(η5-2,2,5,5,8,8,11,11-octamethyl-2,3,4,5,8,9,10,11-octahydrodibenzo[b,e]fluorenyl))
• CAS: 934767-62-1
• 化学式: C₃₂H₃₇MnO₃
• 分子量: 524.582
• InChiKey: SDVIKDVVHWMBQD-UHFFFAOYSA-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：

  五羰基溴化锰(I) 、 (1,1,4,4,7,7,10,10-octamethyl-2,3,4,7,8,9,10,12-octahydro-1H-dibenzo[b,h]fluoren-12-yl)lithium 以 四氢呋喃 为溶剂， 以47.6%的产率得到[Mn(CO)3(η5-2,2,5,5,8,8,11,11-octamethyl-2,3,4,5,8,9,10,11-octahydrodibenzo[b,e]fluorenyl))
  参考文献：
  名称：

  Diffuse Diffraction from Parallel/Antiparallel Metallocene Pillars

  摘要：

  X-ray diffraction analyses of dimethyl ansa-metallocenes (CH3)(2)C(C5H4)(C29H36)M(CH3)(2) (M = Zr or Hf) have revealed diffuse diffraction bands in the 0kl and h0l single-crystal reciprocal lattice images, but not in the hk0 plane. This is consistent with metallic disorder in two dimensions and constitutes a rare example of diffuse diffraction for an organometallic compound. The metal is apparently partitioned between two sites with a 60:40 occupancy ratio. Structural interpretation of the X-ray data is consistent with a 60:40 ratio of parallel/antiparallel (+z, -z) metallocene pillars dispersed in the x-y directions. Diffuse diffractionalbeit weakeris also observed for the half-metallocene (C29H37)Mn(CO)(3), which occupies parallel/antiparallel pillars in an 80:20 ratio.

  DOI：

  10.1021/om060435g

文献信息

• Octamethyloctahydrodibenzofluorenyl: Electronic Comparisons between a Sterically Expanded Ligand and Its Cyclopentadienyl Analogues
  作者：Craig J. Price、Paul D. Zeits、Joseph H. Reibenspies、Stephen A. Miller

  DOI：10.1021/om8001526

  日期：2008.8.1

  Incorporating the octamethyloctahydrodibenzofluorenyl (Oct) ligand into metallocene and constrained geometry olefin polymerization catalysts has profound catalytic consequences. The steric influences are undoubtedly important, but it is shown herein that electronics likely also play a crucial role. The electron richness of the Oct(-) anion was directly measured by competitive deprotonation experiments, which reveal that the pK(a) of OctH is 3.9 units higher than that of fluorene. The HOMO-LUMO gap decreases by about 0.6 kca/mol for each additional tertiary alkyl group appended to the metallocene R(2)C(C(5)H(4)) (C(13)H(8))ZrCl(2) (R = Me or Ph) in the 2, 3, 6, and 7 positions of the fluorenyl moiety, indicating the ability of these groups to increase the HOMO energy by electron donation. The carbonyl stretching frequencies for eta(5)-OctMn(CO)(3) (2009, 1924 cm(-1)) demonstrated that the Oct ligand is the most electron donating in the series of CpMn(CO)(3), Cp*Mn(CO)(3), and (C(13)H(9))Mn(CO)(3). DFT calculations universally corroborate these experimental findings.