[(η5-pentamethylcyclopentadienyl)Rh(2,4-dimethyl-η5-pentadienyl)]BF4 | 877821-82-4

• 英文名称: [(η5-pentamethylcyclopentadienyl)Rh(2,4-dimethyl-η5-pentadienyl)]BF4
• CAS: 877821-82-4
• 化学式: BF₄*C₁₇H₂₆Rh
• 分子量: 420.104
• InChiKey: DAEOQCGPNWOAPS-BWVIBOQJSA-N

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：

  dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer 、 2,4-二甲基-1,3-戊二烯 、 silver tetrafluoroborate 以 丙酮 为溶剂， 以61%的产率得到[(η5-pentamethylcyclopentadienyl)Rh(2,4-dimethyl-η5-pentadienyl)]BF4
  参考文献：
  名称：

  Crystallographic and theoretical studies of (η5-C5Me5)Ru(2,4-dimethyl-η5-pentadienyl) and [(η5-C5Me5)Rh(2,4-dimethyl-η5-pentadienyl)][BF4]

  摘要：

  The determination of the solid state structure of Cp*Ru(2,4-dimethyl-eta(5)-pentadienyl) (1), where Cp* = pentamethylcyclopentadienyl, fills the gap ill the series of previously established structures of closely related compounds. Compound 1 does not exhibit the ideal C-S symmetry and its conformation is intermediate between the C-S-synperiplanar eclipsed and C-S-antiperiplanar arrangements of the ligands. Density functional theory studies indicate that the C-S-synperiplanar eclipsed, C-S-antiperiplanar, and intermediate conformations of 1 and Cp*Rh(2,4-dimethyl-eta(5)-pentadienyl)(+) (2) do not differ by more than a few tenths of 1 kcal/mol. The geometrical features of cation 2 are similar to those of 1, and in both complexes the pentadienyl ligands are not planar. The metal-carbon distances to the Cp* ligands in 1 and 2 are comparable, while the metal-carbon distances to the pentadienyl moiety are somewhat shorter in the Ru complex. A study of the conformational flexibility of the Cp* ligand in 5610 organometallic complexes showed that it usually shields the central metal by 36.2(10)%, provided the metal-centroid(Cp*) distances are normalized to 2.28 angstrom. The corresponding values in 1 and 2 are 37.2% and 37.4%, respectively. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.09.007